PubChemLite - Hematoporphyrin (C34H38N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O

InChI

InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)

InChIKey

KFKRXESVMDBTNQ-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-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]+	599.28638	246.0
[M+Na]+	621.26832	251.9
[M-H]-	597.27182	241.8
[M+NH4]+	616.31292	251.3
[M+K]+	637.24226	249.6
[M+H-H2O]+	581.27636	248.1
[M+HCOO]-	643.27730	250.0
[M+CH3COO]-	657.29295	248.9
[M+Na-2H]-	619.25377	236.1
[M]+	598.27855	255.6
[M]-	598.27965	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.28638

246.0

[M+Na]+

621.26832

251.9

[M-H]-

597.27182

241.8

[M+NH4]+

616.31292

251.3

[M+K]+

637.24226

249.6

[M+H-H2O]+

581.27636

248.1

[M+HCOO]-

643.27730

250.0

[M+CH3COO]-

657.29295

248.9

[M+Na-2H]-

619.25377

236.1

[M]+

598.27855

255.6

[M]-

598.27965

255.6

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

Hematoporphyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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