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 305.8
[M+Na]+ 835.51327 305.7
[M-H]- 811.51677 296.5
[M+NH4]+ 830.55787 298.5
[M+K]+ 851.48721 300.2
[M+H-H2O]+ 795.52131 308.5
[M+HCOO]- 857.52225 298.6
[M+CH3COO]- 871.53790 293.7
[M+Na-2H]- 833.49872 287.0
[M]+ 812.52350 321.3
[M]- 812.52460 321.3
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.