PubChemLite - Deuteroporphyrin (C30H30N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC3=C(C=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C

InChI

InChI=1S/C30H30N4O4/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/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38)

InChIKey

VAJVGAQAYOAJQI-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-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]+	511.23398	222.9
[M+Na]+	533.21592	232.3
[M-H]-	509.21942	220.7
[M+NH4]+	528.26052	233.0
[M+K]+	549.18986	227.9
[M+H-H2O]+	493.22396	223.2
[M+HCOO]-	555.22490	233.1
[M+CH3COO]-	569.24055	228.9
[M+Na-2H]-	531.20137	217.2
[M]+	510.22615	232.4
[M]-	510.22725	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.23398

222.9

[M+Na]+

533.21592

232.3

[M-H]-

509.21942

220.7

[M+NH4]+

528.26052

233.0

[M+K]+

549.18986

227.9

[M+H-H2O]+

493.22396

223.2

[M+HCOO]-

555.22490

233.1

[M+CH3COO]-

569.24055

228.9

[M+Na-2H]-

531.20137

217.2

[M]+

510.22615

232.4

[M]-

510.22725

232.4

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

Deuteroporphyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe