CID 6082078

Ferroheme c(2-)

Structural Information

Molecular Formula
C34H38N4O4S2
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)S)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)S
InChI
InChI=1S/C34H38N4O4S2/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-38,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42)
InChIKey
QKJQLHQMYONONP-UHFFFAOYSA-N
Compound name
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.23346 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.24074 252.5
[M+Na]+ 653.22268 261.7
[M+NH4]+ 648.26728 255.7
[M+K]+ 669.19662 259.9
[M-H]- 629.22618 250.1
[M+Na-2H]- 651.20813 246.8
[M]+ 630.23291 253.7
[M]- 630.23401 253.7
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.