PubChemLite - Dtxsid601152024 (C32H36N4O2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C(=C5C=C(C(=N5)C=C1N2)C)C)CCC(=O)O)C)C)CC)C

InChI

InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h12-15,34-35H,8-11H2,1-7H3,(H,37,38)

InChIKey

CZDYTYJSBCQSRP-UHFFFAOYSA-N

Compound name

3-(8,13-diethyl-3,7,12,17,20-pentamethyl-22,23-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]+	509.29108	230.4
[M+Na]+	531.27302	241.9
[M-H]-	507.27652	229.4
[M+NH4]+	526.31762	242.2
[M+K]+	547.24696	235.7
[M+H-H2O]+	491.28106	230.3
[M+HCOO]-	553.28200	241.8
[M+CH3COO]-	567.29765	237.0
[M+Na-2H]-	529.25847	222.6
[M]+	508.28325	241.3
[M]-	508.28435	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.29108

230.4

[M+Na]+

531.27302

241.9

[M-H]-

507.27652

229.4

[M+NH4]+

526.31762

242.2

[M+K]+

547.24696

235.7

[M+H-H2O]+

491.28106

230.3

[M+HCOO]-

553.28200

241.8

[M+CH3COO]-

567.29765

237.0

[M+Na-2H]-

529.25847

222.6

[M]+

508.28325

241.3

[M]-

508.28435

241.3

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

Dtxsid601152024

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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