PubChemLite - 3-[[(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-[7-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (C45H49O26)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=[O+]C(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)O)COC(=O)CC(=O)O)O)O)O

InChI

InChI=1S/C45H48O26/c1-16-32(54)35(57)38(60)43(65-16)71-42-28(15-64-31(53)13-29(50)51)70-45(40(62)37(42)59)67-25-11-20(47)10-24-21(25)12-26(41(66-24)18-8-22(48)33(55)23(49)9-18)68-44-39(61)36(58)34(56)27(69-44)14-63-30(52)7-4-17-2-5-19(46)6-3-17/h2-12,16,27-28,32,34-40,42-45,54,56-62H,13-15H2,1H3,(H5-,46,47,48,49,50,51,52,55)/p+1/t16-,27+,28+,32-,34+,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+/m0/s1

InChIKey

WIYOLNLUBXVUBR-BNRVXOAWSA-O

Compound name

3-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic 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]+	1006.2585	296.0
[M+Na]+	1028.2404	301.1
[M-H]-	1004.2439	297.5
[M+NH4]+	1023.2850	299.9
[M+K]+	1044.2144	295.3
[M+H-H2O]+	988.24846	292.8
[M+HCOO]-	1050.2494	300.4
[M+CH3COO]-	1064.2651	302.7
[M+Na-2H]-	1026.2259	326.3
[M]+	1005.2507	321.3
[M]-	1005.2517	321.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1006.2585

296.0

[M+Na]+

1028.2404

301.1

[M-H]-

1004.2439

297.5

[M+NH4]+

1023.2850

299.9

[M+K]+

1044.2144

295.3

[M+H-H2O]+

988.24846

292.8

[M+HCOO]-

1050.2494

300.4

[M+CH3COO]-

1064.2651

302.7

[M+Na-2H]-

1026.2259

326.3

[M]+

1005.2507

321.3

[M]-

1005.2517

321.3

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

3-[[(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-[7-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe