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 287.1
[M+Na]+ 827.47182 297.7
[M-H]- 803.47532 287.9
[M+NH4]+ 822.51642 290.6
[M+K]+ 843.44576 287.2
[M+H-H2O]+ 787.47986 264.3
[M+HCOO]- 849.48080 291.0
[M+CH3COO]- 863.49645 290.2
[M+Na-2H]- 825.45727 282.1
[M]+ 804.48205 313.5
[M]- 804.48315 313.5
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.