PubChemLite - Schembl4700043 (C30H29N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

ZQLXEOLIOAHRLT-UHFFFAOYSA-N

Compound name

2-amino-5-[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]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	238.1
[M+Na]+	546.21122	246.0
[M-H]-	522.21472	244.6
[M+NH4]+	541.25582	239.4
[M+K]+	562.18516	244.0
[M+H-H2O]+	506.21926	224.6
[M+HCOO]-	568.22020	249.0
[M+CH3COO]-	582.23585	243.1
[M+Na-2H]-	544.19667	236.7
[M]+	523.22145	238.4
[M]-	523.22255	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.22928

238.1

[M+Na]+

546.21122

246.0

[M-H]-

522.21472

244.6

[M+NH4]+

541.25582

239.4

[M+K]+

562.18516

244.0

[M+H-H2O]+

506.21926

224.6

[M+HCOO]-

568.22020

249.0

[M+CH3COO]-

582.23585

243.1

[M+Na-2H]-

544.19667

236.7

[M]+

523.22145

238.4

[M]-

523.22255

238.4

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

Schembl4700043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe