CID 137139696

12-ethyl-8-isobutylbacteriochlorophyll d

Structural Information

Molecular Formula
C51H66N4O4
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)O)C)CC(C)C
InChI
InChI=1S/C51H66N4O4/c1-12-36-43-27-44-38(23-29(4)5)33(9)40(52-44)26-45-48(35(11)56)34(10)42(53-45)25-41-32(8)37(50(54-41)39-24-46(57)49(36)51(39)55-43)19-20-47(58)59-22-21-31(7)18-14-17-30(6)16-13-15-28(2)3/h15,17,21,24-27,29,32,35,37,54-57H,12-14,16,18-20,22-23H2,1-11H3/b30-17+,31-21+,41-25?,44-27?,45-26?,50-39?/t32-,35?,37-/m0/s1
InChIKey
MQLGMMGTNIXINL-ACJPRPATSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-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

2
References

0
Patents

798.5084 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.51568 296.7
[M+Na]+ 821.49762 301.4
[M+NH4]+ 816.54222 297.0
[M+K]+ 837.47156 292.5
[M-H]- 797.50112 292.9
[M+Na-2H]- 819.48307 284.2
[M]+ 798.50785 295.7
[M]- 798.50895 295.7
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.