PubChemLite - Bilb 1941 (C34H34N4O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C(=O)NC4=CC=C(C=C4)/C=C/C(=O)O)C(=C1C5=CC=CC=N5)C6CCCC6

InChI

InChI=1S/C34H34N4O4/c1-38-28-21-24(13-16-26(28)30(23-7-2-3-8-23)31(38)27-9-4-5-20-35-27)32(41)37-34(18-6-19-34)33(42)36-25-14-10-22(11-15-25)12-17-29(39)40/h4-5,9-17,20-21,23H,2-3,6-8,18-19H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b17-12+

InChIKey

JBSNALXXNTWUEC-SFQUDFHCSA-N

Compound name

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic 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]+	563.26528	237.3
[M+Na]+	585.24722	237.0
[M-H]-	561.25072	248.9
[M+NH4]+	580.29182	236.0
[M+K]+	601.22116	234.4
[M+H-H2O]+	545.25526	220.3
[M+HCOO]-	607.25620	250.9
[M+CH3COO]-	621.27185	241.1
[M+Na-2H]-	583.23267	230.9
[M]+	562.25745	243.0
[M]-	562.25855	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.26528

237.3

[M+Na]+

585.24722

237.0

[M-H]-

561.25072

248.9

[M+NH4]+

580.29182

236.0

[M+K]+

601.22116

234.4

[M+H-H2O]+

545.25526

220.3

[M+HCOO]-

607.25620

250.9

[M+CH3COO]-

621.27185

241.1

[M+Na-2H]-

583.23267

230.9

[M]+

562.25745

243.0

[M]-

562.25855

243.0

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

Bilb 1941

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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