CID 137139712

12-ethyl-8-propylbacteriochlorophyll e

Structural Information

Molecular Formula
C51H64N4O5
SMILES
CCCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=C(C6=NC(=C2)C(=C6C)C(C)O)C)N5)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C=C4O)CC)C=O
InChI
InChI=1S/C51H64N4O5/c1-11-15-37-39(27-56)42-26-43-46(34(10)57)32(8)49(54-43)33(9)48-31(7)36(20-21-45(59)60-23-22-30(6)19-14-18-29(5)17-13-16-28(3)4)50(55-48)38-24-44(58)47-35(12-2)40(53-51(38)47)25-41(37)52-42/h16,18,22,24-27,31,34,36,53,55,57-58H,11-15,17,19-21,23H2,1-10H3/b29-18+,30-22+,41-25?,43-26?,48-33?,50-38?/t31-,34?,36-/m0/s1
InChIKey
JKVCKWNOXCZLDX-ZFCFAFJBSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-[(21S,22S)-26-ethyl-12-formyl-4-hydroxy-16-(1-hydroxyethyl)-17,19,21-trimethyl-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

1
References

0
Patents

812.4877 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.49498 291.6
[M+Na]+ 835.47692 298.8
[M+NH4]+ 830.52152 294.9
[M+K]+ 851.45086 294.3
[M-H]- 811.48042 291.4
[M+Na-2H]- 833.46237 285.8
[M]+ 812.48715 293.8
[M]- 812.48825 293.8
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.