CID 49792070

Ferroheme d1

Structural Information

Molecular Formula
C34H32N4O10
SMILES
CC1=C(C2=CC3=C(C(=C(N3)C=C4[C@@](C(=O)C(=N4)C=C5[C@@](C(=O)C(=N5)C=C1N2)(C)CC(=O)O)(C)CC(=O)O)C)/C=C/C(=O)O)CCC(=O)O
InChI
InChI=1S/C34H32N4O10/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21/h6,8-12,35-36H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)/b8-6+,19-9?,20-11?,21-10?,22-10?,23-9?,24-12?,25-11?,26-12?/t33-,34-/m1/s1
InChIKey
MYMDMLBVABRTOQ-BISHTPARSA-N
Compound name
3-[(8R,13R)-18-[(E)-2-carboxyethenyl]-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,12-dioxo-21,24-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

656.21185 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.21913 241.0
[M+Na]+ 679.20107 249.9
[M-H]- 655.20457 240.0
[M+NH4]+ 674.24567 243.4
[M+K]+ 695.17501 240.5
[M+H-H2O]+ 639.20911 219.6
[M+HCOO]- 701.21005 244.8
[M+CH3COO]- 715.22570 248.3
[M+Na-2H]- 677.18652 232.7
[M]+ 656.21130 257.7
[M]- 656.21240 257.7
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.