PubChemLite - Schembl6243459 (C21H18O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C21H18O13/c22-7-2-1-6(3-8(7)23)10-4-9(24)13-11(32-10)5-12(14(25)15(13)26)33-21-18(29)16(27)17(28)19(34-21)20(30)31/h1-5,16-19,21-23,25-29H,(H,30,31)/t16-,17-,18+,19-,21+/m0/s1

InChIKey

OEMKKZWJXLXULA-ZFORQUDYSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic 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]+	479.08202	204.8
[M+Na]+	501.06396	210.5
[M-H]-	477.06746	208.0
[M+NH4]+	496.10856	205.0
[M+K]+	517.03790	212.4
[M+H-H2O]+	461.07200	195.4
[M+HCOO]-	523.07294	210.0
[M+CH3COO]-	537.08859	230.2
[M+Na-2H]-	499.04941	233.1
[M]+	478.07419	207.1
[M]-	478.07529	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.08202

204.8

[M+Na]+

501.06396

210.5

[M-H]-

477.06746

208.0

[M+NH4]+

496.10856

205.0

[M+K]+

517.03790

212.4

[M+H-H2O]+

461.07200

195.4

[M+HCOO]-

523.07294

210.0

[M+CH3COO]-

537.08859

230.2

[M+Na-2H]-

499.04941

233.1

[M]+

478.07419

207.1

[M]-

478.07529

207.1

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

Schembl6243459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe