PubChemLite - 138355-96-1 (C29H28N2O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)OC)OC)NC5=CC=C(C=C5)C#N

InChI

InChI=1S/C29H28N2O7/c1-34-21-11-18-19(12-22(21)35-2)27(31-17-7-5-15(13-30)6-8-17)20-14-38-29(33)26(20)25(18)16-9-23(36-3)28(32)24(10-16)37-4/h5-12,20,25-27,31-32H,14H2,1-4H3/t20-,25+,26-,27+/m0/s1

InChIKey

WGEAIKSPJFUISL-ULBKPHCJSA-N

Compound name

4-[[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl]amino]benzonitrile

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]+	517.19692	226.2
[M+Na]+	539.17886	236.1
[M-H]-	515.18236	234.5
[M+NH4]+	534.22346	232.7
[M+K]+	555.15280	229.3
[M+H-H2O]+	499.18690	210.7
[M+HCOO]-	561.18784	238.5
[M+CH3COO]-	575.20349	255.3
[M+Na-2H]-	537.16431	223.1
[M]+	516.18909	226.5
[M]-	516.19019	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.19692

226.2

[M+Na]+

539.17886

236.1

[M-H]-

515.18236

234.5

[M+NH4]+

534.22346

232.7

[M+K]+

555.15280

229.3

[M+H-H2O]+

499.18690

210.7

[M+HCOO]-

561.18784

238.5

[M+CH3COO]-

575.20349

255.3

[M+Na-2H]-

537.16431

223.1

[M]+

516.18909

226.5

[M]-

516.19019

226.5

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

138355-96-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe