CID 137139713

12-ethyl-8-propylbacteriochlorophyll c

Structural Information

Molecular Formula
C51H66N4O4
SMILES
CCCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=C(C6=NC(=C2)C(=C6C)[C@@H](C)O)C)N5)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C=C4O)CC)C
InChI
InChI=1S/C51H66N4O4/c1-12-16-37-31(7)40-26-43-46(35(11)56)33(9)49(54-43)34(10)48-32(8)38(21-22-45(58)59-24-23-30(6)20-15-19-29(5)18-14-17-28(3)4)50(55-48)39-25-44(57)47-36(13-2)41(53-51(39)47)27-42(37)52-40/h17,19,23,25-27,32,35,38,53,55-57H,12-16,18,20-22,24H2,1-11H3/b29-19+,30-23+,42-27?,43-26?,48-34?,50-39?/t32-,35+,38-/m0/s1
InChIKey
RFRKGCACRIXYBL-PQDGNXRASA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-propyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

798.5084 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.51568 302.5
[M+Na]+ 821.49762 301.8
[M-H]- 797.50112 299.1
[M+NH4]+ 816.54222 304.0
[M+K]+ 837.47156 297.2
[M+H-H2O]+ 781.50566 304.8
[M+HCOO]- 843.50660 300.5
[M+CH3COO]- 857.52225 290.8
[M+Na-2H]- 819.48307 284.9
[M]+ 798.50785 313.2
[M]- 798.50895 313.2
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.