CID 137139688

12-ethyl-8-isobutylbacteriochlorophyll e

Structural Information

Molecular Formula
C52H66N4O5
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(C)O)C=O)CC(C)C
InChI
InChI=1S/C52H66N4O5/c1-12-36-41-25-42-38(23-29(4)5)40(27-57)43(53-42)26-44-47(35(11)58)33(9)50(55-44)34(10)49-32(8)37(51(56-49)39-24-45(59)48(36)52(39)54-41)19-20-46(60)61-22-21-31(7)18-14-17-30(6)16-13-15-28(2)3/h15,17,21,24-27,29,32,35,37,54,56,58-59H,12-14,16,18-20,22-23H2,1-11H3/b30-17+,31-21+,42-25?,44-26?,49-34?,51-39?/t32-,35?,37-/m0/s1
InChIKey
OFUFZOBBZCMYLG-QRWUJXCYSA-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-(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

1
References

0
Patents

826.5033 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.51058 293.3
[M+Na]+ 849.49252 304.6
[M-H]- 825.49602 295.7
[M+NH4]+ 844.53712 297.6
[M+K]+ 865.46646 297.1
[M+H-H2O]+ 809.50056 272.6
[M+HCOO]- 871.50150 297.8
[M+CH3COO]- 885.51715 295.1
[M+Na-2H]- 847.47797 286.0
[M]+ 826.50275 319.9
[M]- 826.50385 319.9
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.