CID 4971

Protoporphyrin ix

Structural Information

Molecular Formula
C34H34N4O4
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C
InChI
InChI=1S/C34H34N4O4/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/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)
InChIKey
ZCFFYALKHPIRKJ-UHFFFAOYSA-N
Compound name
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

27394
References

94627
Patents

562.258 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.26528 241.5
[M+Na]+ 585.24722 250.9
[M-H]- 561.25072 239.2
[M+NH4]+ 580.29182 249.7
[M+K]+ 601.22116 244.8
[M+H-H2O]+ 545.25526 242.0
[M+HCOO]- 607.25620 250.3
[M+CH3COO]- 621.27185 246.2
[M+Na-2H]- 583.23267 232.5
[M]+ 562.25745 251.3
[M]- 562.25855 251.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe