PubChemLite - Chembl1183945 (C31H42N3O4)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4[N+]3=C(N2)N[C@]5([C@H]4C(=O)OC/C=C/C6=CC=CC=C6)CCC[C@H](O5)C

InChI

InChI=1S/C31H41N3O4/c1-3-25-15-7-8-18-30(38-25)21-24-16-17-26-27(28(35)36-20-10-14-23-12-5-4-6-13-23)31(19-9-11-22(2)37-31)33-29(32-30)34(24)26/h4-7,10,12-15,22,24-27H,3,8-9,11,16-21H2,1-2H3,(H,32,33)/p+1/b14-10+/t22-,24+,25+,26-,27-,30+,31-/m1/s1

InChIKey

JFNBLCCNKKPPIU-FCEMJFMLSA-O

Compound name

None

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]+	521.32478	233.1
[M+Na]+	543.30672	233.2
[M-H]-	519.31022	237.8
[M+NH4]+	538.35132	237.5
[M+K]+	559.28066	224.3
[M+H-H2O]+	503.31476	221.8
[M+HCOO]-	565.31570	231.2
[M+CH3COO]-	579.33135	234.5
[M+Na-2H]-	541.29217	230.7
[M]+	520.31695	221.0
[M]-	520.31805	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.32478

233.1

[M+Na]+

543.30672

233.2

[M-H]-

519.31022

237.8

[M+NH4]+

538.35132

237.5

[M+K]+

559.28066

224.3

[M+H-H2O]+

503.31476

221.8

[M+HCOO]-

565.31570

231.2

[M+CH3COO]-

579.33135

234.5

[M+Na-2H]-

541.29217

230.7

[M]+

520.31695

221.0

[M]-

520.31805

221.0

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

Chembl1183945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe