CID 25245945

Cis heme 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@]([C@]4(CCC(=O)O)O)(C)O)C(=C3C)CCC(=O)O)C=C
InChI
InChI=1S/C34H36N4O6/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23/h7-8,13-16,35,37,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/t33-,34+/m0/s1
InChIKey
WDFKBRVJPRPQLH-SZAHLOSFSA-N
Compound name
3-[(17S,18R)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-17,18-dihydroxy-3,8,13,17-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]+ 597.27078 243.0
[M+Na]+ 619.25272 251.2
[M+NH4]+ 614.29732 246.2
[M+K]+ 635.22666 250.8
[M-H]- 595.25622 238.1
[M+Na-2H]- 617.23817 237.9
[M]+ 596.26295 242.4
[M]- 596.26405 242.4
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.