PubChemLite - 644-00-8 (C31H34N4O2)

Structural Information

Molecular Formula

SMILES

CCC1=C2C=C3C(=CC(=CC4=NC(=CC5=NC(=CC(=C1C)N2)C(=C5C)CC)C(=C4CCC(=O)O)C)N3)C

InChI

InChI=1S/C31H34N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,32,35H,7-10H2,1-6H3,(H,36,37)

InChIKey

QOPJEFQXHWQPTC-UHFFFAOYSA-N

Compound name

3-(8,13-diethyl-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl)propanoic 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]+	495.27548	224.7
[M+Na]+	517.25742	236.0
[M-H]-	493.26092	223.6
[M+NH4]+	512.30202	236.8
[M+K]+	533.23136	230.0
[M+H-H2O]+	477.26546	224.4
[M+HCOO]-	539.26640	236.6
[M+CH3COO]-	553.28205	231.6
[M+Na-2H]-	515.24287	218.1
[M]+	494.26765	235.0
[M]-	494.26875	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.27548

224.7

[M+Na]+

517.25742

236.0

[M-H]-

493.26092

223.6

[M+NH4]+

512.30202

236.8

[M+K]+

533.23136

230.0

[M+H-H2O]+

477.26546

224.4

[M+HCOO]-

539.26640

236.6

[M+CH3COO]-

553.28205

231.6

[M+Na-2H]-

515.24287

218.1

[M]+

494.26765

235.0

[M]-

494.26875

235.0

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

644-00-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe