PubChemLite - Schembl4699936 (C30H29N5O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC5=CC=C(C=C5)C(=O)O)C)C

InChI

InChI=1S/C30H29N5O4/c1-4-35-27-24(29(36)34(3)25-6-5-14-31-28(25)35)17-20(18-32-27)13-15-39-26-12-11-23(16-19(26)2)33-22-9-7-21(8-10-22)30(37)38/h5-12,14,16-18,33H,4,13,15H2,1-3H3,(H,37,38)

InChIKey

HGVKFYNVGCYTBX-UHFFFAOYSA-N

Compound name

4-[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-methylanilino]benzoic 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]+	524.22928	236.2
[M+Na]+	546.21122	243.2
[M-H]-	522.21472	242.7
[M+NH4]+	541.25582	237.4
[M+K]+	562.18516	241.2
[M+H-H2O]+	506.21926	222.4
[M+HCOO]-	568.22020	247.7
[M+CH3COO]-	582.23585	241.1
[M+Na-2H]-	544.19667	236.5
[M]+	523.22145	236.8
[M]-	523.22255	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.22928

236.2

[M+Na]+

546.21122

243.2

[M-H]-

522.21472

242.7

[M+NH4]+

541.25582

237.4

[M+K]+

562.18516

241.2

[M+H-H2O]+

506.21926

222.4

[M+HCOO]-

568.22020

247.7

[M+CH3COO]-

582.23585

241.1

[M+Na-2H]-

544.19667

236.5

[M]+

523.22145

236.8

[M]-

523.22255

236.8

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

Schembl4699936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe