PubChemLite - Chembl443313 (C24H26O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)OC)OC)C(=O)O

InChI

InChI=1S/C24H26O9/c1-28-15-8-12-13(9-16(15)29-2)20(23(25)26)14-10-33-24(27)21(14)19(12)11-6-17(30-3)22(32-5)18(7-11)31-4/h6-9,14,19-21H,10H2,1-5H3,(H,25,26)/t14-,19-,20-,21+/m1/s1

InChIKey

IAPJIFJJWWFNAS-OOBDGNPPSA-N

Compound name

(3aS,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-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]+	459.16496	203.6
[M+Na]+	481.14690	211.0
[M-H]-	457.15040	211.9
[M+NH4]+	476.19150	214.3
[M+K]+	497.12084	211.1
[M+H-H2O]+	441.15494	196.3
[M+HCOO]-	503.15588	218.3
[M+CH3COO]-	517.17153	236.7
[M+Na-2H]-	479.13235	201.5
[M]+	458.15713	213.4
[M]-	458.15823	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.16496

203.6

[M+Na]+

481.14690

211.0

[M-H]-

457.15040

211.9

[M+NH4]+

476.19150

214.3

[M+K]+

497.12084

211.1

[M+H-H2O]+

441.15494

196.3

[M+HCOO]-

503.15588

218.3

[M+CH3COO]-

517.17153

236.7

[M+Na-2H]-

479.13235

201.5

[M]+

458.15713

213.4

[M]-

458.15823

213.4

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

Chembl443313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe