PubChemLite - 3-oxo-3-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-[[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid (C45H48O27)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)OC3=CC(=CC(=C3O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C5=C(C=C6C(=CC(=O)C=C6O5)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)CC(=O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C45H48O27/c46-13-26-33(55)36(58)39(61)43(70-26)67-23-7-17(8-24(32(23)54)68-44-40(62)37(59)34(56)27(71-44)14-64-30(52)6-3-16-1-4-18(47)5-2-16)42-25(11-20-21(49)9-19(48)10-22(20)66-42)69-45-41(63)38(60)35(57)28(72-45)15-65-31(53)12-29(50)51/h1-11,26-28,33-41,43-47,49,54-63H,12-15H2,(H,50,51)/b6-3+/t26-,27-,28+,33-,34-,35+,36+,37+,38-,39-,40-,41+,43+,44+,45-/m0/s1

InChIKey

KVCQTZKHGGJWHT-DSKYNMIXSA-N

Compound name

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1021.2456	302.8
[M+Na]+	1043.2275	305.6
[M-H]-	1019.2310	304.8
[M+NH4]+	1038.2721	305.3
[M+K]+	1059.2015	300.4
[M+H-H2O]+	1003.2356	298.2
[M+HCOO]-	1065.2365	305.6
[M+CH3COO]-	1079.2522	307.9
[M+Na-2H]-	1041.2130	330.1
[M]+	1020.2378	315.5
[M]-	1020.2388	315.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1021.2456

302.8

[M+Na]+

1043.2275

305.6

[M-H]-

1019.2310

304.8

[M+NH4]+

1038.2721

305.3

[M+K]+

1059.2015

300.4

[M+H-H2O]+

1003.2356

298.2

[M+HCOO]-

1065.2365

305.6

[M+CH3COO]-

1079.2522

307.9

[M+Na-2H]-

1041.2130

330.1

[M]+

1020.2378

315.5

[M]-

1020.2388

315.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-oxo-3-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-[[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe