PubChemLite - Chembl247735 (C24H25NO7)

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#N

InChI

InChI=1S/C24H25NO7/c1-27-17-8-13-14(9-18(17)28-2)21(22-16(15(13)10-25)11-32-24(22)26)12-6-19(29-3)23(31-5)20(7-12)30-4/h6-9,15-16,21-22H,11H2,1-5H3/t15-,16-,21-,22+/m1/s1

InChIKey

YSIDVTRGWQGSQZ-AJAKECSLSA-N

Compound name

(3aR,4R,9S,9aR)-6,7-dimethoxy-3-oxo-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-9-carbonitrile

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]+	440.17040	200.3
[M+Na]+	462.15234	211.9
[M-H]-	438.15584	208.0
[M+NH4]+	457.19694	211.5
[M+K]+	478.12628	206.8
[M+H-H2O]+	422.16038	186.6
[M+HCOO]-	484.16132	214.2
[M+CH3COO]-	498.17697	241.5
[M+Na-2H]-	460.13779	199.0
[M]+	439.16257	203.9
[M]-	439.16367	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.17040

200.3

[M+Na]+

462.15234

211.9

[M-H]-

438.15584

208.0

[M+NH4]+

457.19694

211.5

[M+K]+

478.12628

206.8

[M+H-H2O]+

422.16038

186.6

[M+HCOO]-

484.16132

214.2

[M+CH3COO]-

498.17697

241.5

[M+Na-2H]-

460.13779

199.0

[M]+

439.16257

203.9

[M]-

439.16367

203.9

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

Chembl247735

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe