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]+ 885.55245 296.0
[M+Na]+ 907.53439 306.9
[M-H]- 883.53789 299.4
[M+NH4]+ 902.57899 300.5
[M+K]+ 923.50833 298.4
[M+H-H2O]+ 867.54243 275.2
[M+HCOO]- 929.54337 300.6
[M+CH3COO]- 943.55902 304.0
[M+Na-2H]- 905.51984 289.8
[M]+ 884.54462 324.2
[M]- 884.54572 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.