CID 135566136

Heme a3

Structural Information

Molecular Formula
C49H64N4O6
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=CO)C(=N4)C=C5C(=C(C(=N5)C=C1N2)[C@H](CCCC(C)CCCC(C)CCCC(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C
InChI
InChI=1S/C49H64N4O6/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/h9,23-30,46,50,54-55H,1,10-22H2,2-8H3,(H,56,57)(H,58,59)/t29?,30?,46-/m0/s1
InChIKey
LCKWREOBJODFHJ-WXPNQYHLSA-N
Compound name
3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

227
References

0
Patents

804.4826 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.48988 290.3
[M+Na]+ 827.47182 297.5
[M+NH4]+ 822.51642 293.8
[M+K]+ 843.44576 292.4
[M-H]- 803.47532 289.9
[M+Na-2H]- 825.45727 288.0
[M]+ 804.48205 292.6
[M]- 804.48315 292.6
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.