CID 145865160

Hydroxyferroheme i

Structural Information

Molecular Formula
C49H60N4O7
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)C(=C4CCC(=O)O)C(O)O)C(=C3C)CCC(=O)O)C=C
InChI
InChI=1S/C49H60N4O7/c1-9-33-30(6)37-24-42-47(44(54)18-12-17-29(5)16-11-15-28(4)14-10-13-27(2)3)32(8)38(52-42)25-43-48(49(59)60)35(20-22-46(57)58)41(53-43)26-40-34(19-21-45(55)56)31(7)36(51-40)23-39(33)50-37/h9,13,15,17,23-26,44,49-50,52,54,59-60H,1,10-12,14,16,18-22H2,2-8H3,(H,55,56)(H,57,58)/b28-15+,29-17+,36-23?,37-24?,38-25?,39-23?,40-26?,41-26?,42-24?,43-25?/t44-/m0/s1
InChIKey
HAKLBLSMFKNUQK-MMFZDLGOSA-N
Compound name
3-[18-(2-carboxyethyl)-17-(dihydroxymethyl)-7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

816.4462 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.45348 283.0
[M+Na]+ 839.43542 293.2
[M-H]- 815.43892 284.6
[M+NH4]+ 834.48002 286.8
[M+K]+ 855.40936 283.3
[M+H-H2O]+ 799.44346 259.8
[M+HCOO]- 861.44440 287.2
[M+CH3COO]- 875.46005 289.6
[M+Na-2H]- 837.42087 278.6
[M]+ 816.44565 312.0
[M]- 816.44675 312.0
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.