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 292.4
[M+Na]+ 835.47692 303.7
[M-H]- 811.48042 294.1
[M+NH4]+ 830.52152 296.4
[M+K]+ 851.45086 296.6
[M+H-H2O]+ 795.48496 305.4
[M+HCOO]- 857.48590 296.7
[M+CH3COO]- 871.50155 292.2
[M+Na-2H]- 833.46237 283.9
[M]+ 812.48715 316.7
[M]- 812.48825 316.7
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.