PubChemLite - H02 (C35H41N4O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=[N+]5C)C=C1N2)C)CC)C)CCC(=O)O)CCC(=O)O)C)C

InChI

InChI=1S/C35H40N4O4/c1-8-22-18(3)26-14-27-19(4)24(10-12-34(40)41)29(36-27)15-30-25(11-13-35(42)43)20(5)28(38-30)16-33-23(9-2)21(6)32(39(33)7)17-31(22)37-26/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43)/p+1

InChIKey

CUJJBQHPUCRQEM-UHFFFAOYSA-O

Compound name

3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17,23-pentamethyl-21,22-dihydroporphyrin-23-ium-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]+	582.32008	248.4
[M+Na]+	604.30202	256.7
[M-H]-	580.30552	246.5
[M+NH4]+	599.34662	255.9
[M+K]+	620.27596	246.6
[M+H-H2O]+	564.31006	251.2
[M+HCOO]-	626.31100	256.0
[M+CH3COO]-	640.32665	245.8
[M+Na-2H]-	602.28747	241.6
[M]+	581.31225	258.6
[M]-	581.31335	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.32008

248.4

[M+Na]+

604.30202

256.7

[M-H]-

580.30552

246.5

[M+NH4]+

599.34662

255.9

[M+K]+

620.27596

246.6

[M+H-H2O]+

564.31006

251.2

[M+HCOO]-

626.31100

256.0

[M+CH3COO]-

640.32665

245.8

[M+Na-2H]-

602.28747

241.6

[M]+

581.31225

258.6

[M]-

581.31335

258.6

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

H02

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe