PubChemLite - Gsk376501a (C32H37NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=C(N(C3=CC=CC=C32)CC4=CC(=CC(=C4)OCCOC)OCCOC)C(=O)O

InChI

InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)

InChIKey

OIDYMQICWGYEDR-UHFFFAOYSA-N

Compound name

1-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-3-(4-tert-butylphenyl)indole-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]+	532.26938	235.4
[M+Na]+	554.25132	240.9
[M-H]-	530.25482	243.5
[M+NH4]+	549.29592	241.4
[M+K]+	570.22526	236.6
[M+H-H2O]+	514.25936	224.4
[M+HCOO]-	576.26030	251.9
[M+CH3COO]-	590.27595	247.8
[M+Na-2H]-	552.23677	233.2
[M]+	531.26155	245.8
[M]-	531.26265	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.26938

235.4

[M+Na]+

554.25132

240.9

[M-H]-

530.25482

243.5

[M+NH4]+

549.29592

241.4

[M+K]+

570.22526

236.6

[M+H-H2O]+

514.25936

224.4

[M+HCOO]-

576.26030

251.9

[M+CH3COO]-

590.27595

247.8

[M+Na-2H]-

552.23677

233.2

[M]+

531.26155

245.8

[M]-

531.26265

245.8

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

Gsk376501a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe