CID 5281890

Bacteriochlorophyll

Structural Information

Molecular Formula
C55H76N4O6
SMILES
CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C
InChI
InChI=1S/C55H76N4O6/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/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29?,42-27?,43-27?,44-28?,45-28?,46-29?,52-50?/t31-,32-,34-,35+,39-,40+,51-/m1/s1
InChIKey
KWOZSBGNAHVCKG-WFDCHTCOSA-N
Compound name
methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1883
References

777
Patents

888.5765 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.58378 306.7
[M+Na]+ 911.56572 314.0
[M+NH4]+ 906.61032 310.3
[M+K]+ 927.53966 309.1
[M-H]- 887.56922 307.0
[M+Na-2H]- 909.55117 302.4
[M]+ 888.57595 309.3
[M]- 888.57705 309.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe