PubChemLite - Dtxsid101341492 (C24H25O13)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)O)O)O)O)O)O

InChI

InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1

InChIKey

GPUBWXUQPURXOQ-BKSKZGTRSA-O

Compound name

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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]+	522.13678	221.2
[M+Na]+	544.11872	225.1
[M-H]-	520.12222	225.4
[M+NH4]+	539.16332	220.1
[M+K]+	560.09266	222.0
[M+H-H2O]+	504.12676	213.5
[M+HCOO]-	566.12770	226.2
[M+CH3COO]-	580.14335	231.3
[M+Na-2H]-	542.10417	246.0
[M]+	521.12895	225.1
[M]-	521.13005	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.13678

221.2

[M+Na]+

544.11872

225.1

[M-H]-

520.12222

225.4

[M+NH4]+

539.16332

220.1

[M+K]+

560.09266

222.0

[M+H-H2O]+

504.12676

213.5

[M+HCOO]-

566.12770

226.2

[M+CH3COO]-

580.14335

231.3

[M+Na-2H]-

542.10417

246.0

[M]+

521.12895

225.1

[M]-

521.13005

225.1

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

Dtxsid101341492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe