PubChemLite - Ns00117624 (C27H22O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(C(=O)OC3=C2C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5=CC=CC=C5

InChI

InChI=1S/C27H22O9/c28-21-22(29)24(25(31)32)36-27(23(21)30)34-16-11-12-17-18(13-16)35-26(33)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,21-24,27-30H,(H,31,32)/t21-,22-,23+,24-,27+/m0/s1

InChIKey

QHFKYWZGVOSUJH-RTCYWULBSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxo-3,4-diphenylchromen-7-yl)oxyoxane-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]+	491.13365	214.2
[M+Na]+	513.11559	219.5
[M-H]-	489.11909	224.2
[M+NH4]+	508.16019	215.7
[M+K]+	529.08953	218.6
[M+H-H2O]+	473.12363	202.7
[M+HCOO]-	535.12457	224.2
[M+CH3COO]-	549.14022	220.8
[M+Na-2H]-	511.10104	213.7
[M]+	490.12582	214.9
[M]-	490.12692	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.13365

214.2

[M+Na]+

513.11559

219.5

[M-H]-

489.11909

224.2

[M+NH4]+

508.16019

215.7

[M+K]+

529.08953

218.6

[M+H-H2O]+

473.12363

202.7

[M+HCOO]-

535.12457

224.2

[M+CH3COO]-

549.14022

220.8

[M+Na-2H]-

511.10104

213.7

[M]+

490.12582

214.9

[M]-

490.12692

214.9

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

Ns00117624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe