CID 439346

Ferrocytochrome

Structural Information

Molecular Formula
C33H34N4O4
SMILES
CC1=C(C2=NC1=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5CCC(=O)O)C)N4)CCC(=O)O)C)C)C=C)C
InChI
InChI=1S/C33H34N4O4/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26/h7,12-15,35,37H,1,8-11H2,2-6H3,(H,38,39)(H,40,41)
InChIKey
QOWIJORXMBVXII-UHFFFAOYSA-N
Compound name
3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

550.258 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.26528 237.9
[M+Na]+ 573.24722 247.6
[M-H]- 549.25072 235.8
[M+NH4]+ 568.29182 246.8
[M+K]+ 589.22116 242.1
[M+H-H2O]+ 533.25526 238.6
[M+HCOO]- 595.25620 247.0
[M+CH3COO]- 609.27185 243.1
[M+Na-2H]- 571.23267 229.4
[M]+ 550.25745 248.2
[M]- 550.25855 248.2
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.