CID 137139685

12-ethyl-8-isobutylbacteriochlorophyll c

Structural Information

Molecular Formula
C52H68N4O4
SMILES
CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=N4)C(=C5[C@H]([C@@H](C(=C6C=C(C1=C6N2)O)N5)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)C)C)[C@@H](C)O)C)CC(C)C
InChI
InChI=1S/C52H68N4O4/c1-13-37-42-27-43-39(24-29(4)5)32(8)41(53-43)26-44-47(36(12)57)34(10)50(55-44)35(11)49-33(9)38(51(56-49)40-25-45(58)48(37)52(40)54-42)20-21-46(59)60-23-22-31(7)19-15-18-30(6)17-14-16-28(2)3/h16,18,22,25-27,29,33,36,38,54,56-58H,13-15,17,19-21,23-24H2,1-12H3/b30-18+,31-22+,43-27?,44-26?,49-35?,51-40?/t33-,36+,38-/m0/s1
InChIKey
APNFYQBQPVXECH-MMGJMQIWSA-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-(2-methylpropyl)-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

812.52405 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.53133 301.2
[M+Na]+ 835.51327 300.0
[M+NH4]+ 830.55787 296.1
[M+K]+ 851.48721 295.4
[M-H]- 811.51677 292.7
[M+Na-2H]- 833.49872 287.1
[M]+ 812.52350 295.0
[M]- 812.52460 295.0
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.