CID 135460971

Ferroheme a(2-)

Structural Information

Molecular Formula
C49H58N4O6
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=CO)C(=N4)C=C5C(=C(C(=N5)C=C1N2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C
InChI
InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,50,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,37-27?,39-25?,40-24?,41-23?,42-26?/t46-/m0/s1
InChIKey
GXWMRLPEBCSCFJ-BGURTMHASA-N
Compound name
3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

68
Patents

798.4356 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.44288 285.2
[M+Na]+ 821.42482 292.5
[M+NH4]+ 816.46942 288.9
[M+K]+ 837.39876 287.6
[M-H]- 797.42832 285.0
[M+Na-2H]- 819.41027 283.7
[M]+ 798.43505 287.7
[M]- 798.43615 287.7
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.