CID 53356698

Ferroheme d

Structural Information

Molecular Formula
C34H36N4O6
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)[C@@]([C@@]3(C)O)(CCC(=O)O)O)C=C
InChI
InChI=1S/C34H36N4O6/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/t33-,34+/m0/s1
InChIKey
VHTXYPVYMMGNMP-SZAHLOSFSA-N
Compound name
3-[(17S,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.2635 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.270776 244.7
[M+Na]+ 619.252718 253.9
[M-H]- 595.256224 240.1
[M+NH4]+ 614.297323 253.9
[M+K]+ 635.226658 248.4
[M+H-H2O]+ 579.260760 246.3
[M+HCOO]- 641.261701 249.5
[M+CH3COO]- 655.277351 248.3
[M+Na-2H]- 617.238166 238.4
[M]+ 596.26295142 253.7
[M]- 596.26404858 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.