Ns00069917 (C30H32N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=C(C=C(N5)C=C1N2)C)N4)C)CCC(=O)O)CCC(=O)O)C

InChI

InChI=1S/C30H32N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31-34H,5-8H2,1-4H3,(H,35,36)(H,37,38)

InChIKey

KRFBMYAPJPBBSU-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-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]+	513.24968	222.8
[M+Na]+	535.23162	232.2
[M-H]-	511.23512	218.9
[M+NH4]+	530.27622	231.9
[M+K]+	551.20556	226.9
[M+H-H2O]+	495.23966	223.8
[M+HCOO]-	557.24060	231.6
[M+CH3COO]-	571.25625	228.1
[M+Na-2H]-	533.21707	217.6
[M]+	512.24185	230.7
[M]-	512.24295	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.24968

222.8

[M+Na]+

535.23162

232.2

[M-H]-

511.23512

218.9

[M+NH4]+

530.27622

231.9

[M+K]+

551.20556

226.9

[M+H-H2O]+

495.23966

223.8

[M+HCOO]-

557.24060

231.6

[M+CH3COO]-

571.25625

228.1

[M+Na-2H]-

533.21707

217.6

[M]+

512.24185

230.7

[M]-

512.24295

230.7

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

Ns00069917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe