CID 137139686

Tetrahydrogeranylgeranyl bacteriochlorophyllide b

Structural Information

Molecular Formula
C55H72N4O6
SMILES
C/C=C/1\[C@H](C2=NC1=CC3=C(C4=C(N3)C(=C(C4=O)C(=O)OC)C5=NC(=CC6=C(C(=C(C)O)C(=C2)N6)C)[C@H]([C@@H]5CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCC=C(C)C)C)C)C
InChI
InChI=1S/C55H72N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h13,17,25,27-29,31-32,34-35,40,57,59-60H,14-16,18-24,26H2,1-12H3/b33-25+,39-13+,42-27?,45-28?,46-29?,48-38?/t31-,32-,34-,35+,40+/m1/s1
InChIKey
KRTHWRPGKBAPSC-LWAJXOQASA-N
Compound name
methyl (11E,12R,21S,22S)-11-ethylidene-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7R,11S)-3,7,11,15-tetramethylhexadeca-2,14-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

884.54517 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.552446 296.0
[M+Na]+ 907.534388 306.9
[M-H]- 883.537894 299.4
[M+NH4]+ 902.578993 300.5
[M+K]+ 923.508328 298.4
[M+H-H2O]+ 867.542430 275.2
[M+HCOO]- 929.543371 300.6
[M+CH3COO]- 943.559021 304.0
[M+Na-2H]- 905.519836 289.8
[M]+ 884.54462142 324.2
[M]- 884.54571858 324.2
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.