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 301.1
[M+Na]+ 821.49762 299.4
[M-H]- 797.50112 297.6
[M+NH4]+ 816.54222 302.4
[M+K]+ 837.47156 295.5
[M+H-H2O]+ 781.50566 303.5
[M+HCOO]- 843.50660 298.4
[M+CH3COO]- 857.52225 290.2
[M+Na-2H]- 819.48307 283.2
[M]+ 798.50785 311.1
[M]- 798.50895 311.1
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.