PubChemLite - Schembl14033125 (C31H30N4O6S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)S(=O)(=O)C5=CC=CC(=C5)CC(=O)O)C)C

InChI

InChI=1S/C31H30N4O6S/c1-4-35-29-25(31(38)34(3)26-9-6-13-32-30(26)35)17-22(19-33-29)12-14-41-27-11-10-24(15-20(27)2)42(39,40)23-8-5-7-21(16-23)18-28(36)37/h5-11,13,15-17,19H,4,12,14,18H2,1-3H3,(H,36,37)

InChIKey

GXCHUHFMAPVINI-UHFFFAOYSA-N

Compound name

2-[3-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]sulfonylphenyl]acetic 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]+	587.19588	246.9
[M+Na]+	609.17782	253.3
[M-H]-	585.18132	252.9
[M+NH4]+	604.22242	246.0
[M+K]+	625.15176	252.4
[M+H-H2O]+	569.18586	234.8
[M+HCOO]-	631.18680	251.8
[M+CH3COO]-	645.20245	250.7
[M+Na-2H]-	607.16327	246.4
[M]+	586.18805	250.9
[M]-	586.18915	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.19588

246.9

[M+Na]+

609.17782

253.3

[M-H]-

585.18132

252.9

[M+NH4]+

604.22242

246.0

[M+K]+

625.15176

252.4

[M+H-H2O]+

569.18586

234.8

[M+HCOO]-

631.18680

251.8

[M+CH3COO]-

645.20245

250.7

[M+Na-2H]-

607.16327

246.4

[M]+

586.18805

250.9

[M]-

586.18915

250.9

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

Schembl14033125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe