CID 135926533

Dihydrogeranylgeranyl bacteriochlorophyll a

Structural Information

Molecular Formula
C55H72N4O6
SMILES
CC[C@@H]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)CC/C=C(\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/h17,19,25,27-29,32,34-35,39-40,57,59-60H,13-16,18,20-24,26H2,1-12H3/b31-19+,33-25+,42-27?,45-28?,46-29?,48-38?/t32-,34-,35+,39-,40+/m1/s1
InChIKey
PDRIUZDJMHCKIL-UXLWJUQHSA-N
Compound name
methyl (11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,7S,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]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

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.55245 302.2
[M+Na]+ 907.53439 309.8
[M+NH4]+ 902.57899 306.1
[M+K]+ 923.50833 304.9
[M-H]- 883.53789 302.9
[M+Na-2H]- 905.51984 298.5
[M]+ 884.54462 305.1
[M]- 884.54572 305.1
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.