Ns00073789 (C34H38N4O4)

Structural Information

Molecular Formula

SMILES

C/C=C/1\C(=C2/C=C\3/C(=C/C)/C(=C(N3)/C=C\4/C(=C(/C(=C/C5=C(C(=C(N5)\C=C1/N2)C)CCC(=O)O)/N4)CCC(=O)O)C)C)C

InChI

InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-38H,9-12H2,1-6H3,(H,39,40)(H,41,42)/b21-7+,22-8+,26-13-,29-14-,30-15-,31-16-

InChIKey

WPVGKSBEZSOQJZ-MVGBQMCMSA-N

Compound name

3-[(1Z,4Z,8E,9Z,13E,14Z)-18-(2-carboxyethyl)-8,13-di(ethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-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]+	567.296576	242.8
[M+Na]+	589.278518	252.2
[M-H]-	565.282024	238.9
[M+NH4]+	584.323123	250.1
[M+K]+	605.252458	245.3
[M+H-H2O]+	549.286560	244.0
[M+HCOO]-	611.287501	250.2
[M+CH3COO]-	625.303151	246.8
[M+Na-2H]-	587.263966	234.1
[M]+	566.28875142	250.8
[M]-	566.28984858	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.296576

242.8

[M+Na]+

589.278518

252.2

[M-H]-

565.282024

238.9

[M+NH4]+

584.323123

250.1

[M+K]+

605.252458

245.3

[M+H-H2O]+

549.286560

244.0

[M+HCOO]-

611.287501

250.2

[M+CH3COO]-

625.303151

246.8

[M+Na-2H]-

587.263966

234.1

[M]+

566.28875142

250.8

[M]-

566.28984858

250.8

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

Ns00073789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe