CID 73755114

Tin protoporphyrin ix

Structural Information

Molecular Formula
C34H36N4O4
SMILES
CC\1=C(C2=CC3=C(C(=C(N3)/C=C\4/C(=C(/C(=C/C5=C(C(=C(N5)/C=C1\N2)C=C)C)/N4)C=C)C)C)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C34H36N4O4/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,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13?,27-14?,28-15-,29-14-,30-15?,31-16?,32-16?
InChIKey
YLWVQFBYKLFJMB-GKYDYYQYSA-N
Compound name
3-[(4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

694
References

905
Patents

564.2737 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.28098 241.8
[M+Na]+ 587.26292 251.1
[M-H]- 563.26642 237.9
[M+NH4]+ 582.30752 249.0
[M+K]+ 603.23686 244.2
[M+H-H2O]+ 547.27096 243.0
[M+HCOO]- 609.27190 249.2
[M+CH3COO]- 623.28755 245.8
[M+Na-2H]- 585.24837 233.2
[M]+ 564.27315 250.0
[M]- 564.27425 250.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.