CID 162997353

(1e,5s,7s,8s,9r,11s,13r,15e,17s)-1-bromo-7,9,11,13,17-pentahydroxy-17-[(1r,4e,6e,9r,12e,15s,17r)-9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl]-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate

Structural Information

Molecular Formula
C59H97BrO12
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](C[C@@H]([C@@H](C)[C@@H](C[C@@H](C(C)(C)[C@@H](C/C(=C/C([C@@]1([C@H]2C[C@@H](O1)C/C(=C/C(=C)C[C@@H](C/C=C/C(=C/C(=O)O2)/C)O)/C)C)O)/C)O)O)O)O)CC(=C)/C(=C\Br)/OC
InChI
InChI=1S/C59H97BrO12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-28-56(67)70-47(35-44(6)51(39-60)69-11)36-49(62)45(7)50(63)38-53(65)58(8,9)52(64)32-43(5)33-54(66)59(10)55-37-48(72-59)31-42(4)29-41(3)30-46(61)27-25-26-40(2)34-57(68)71-55/h25-26,29,33-34,39,45-50,52-55,61-66H,3,6,12-24,27-28,30-32,35-38H2,1-2,4-5,7-11H3/b26-25+,40-34+,42-29+,43-33+,51-39+/t45-,46-,47+,48+,49+,50-,52-,53+,54?,55-,59-/m1/s1
InChIKey
ZQZINNIFSWTJMU-JPYBGYGJSA-N
Compound name
[(1E,5S,7S,8S,9R,11S,13R,15E)-1-bromo-7,9,11,13,17-pentahydroxy-17-[(1R,4E,6E,9R,12E,15S,17R)-9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl]-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1076.6163 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.623576 312.6
[M+Na]+ 1099.605518 315.1
[M-H]- 1075.609024 317.5
[M+NH4]+ 1094.650123 314.5
[M+K]+ 1115.579458 299.4
[M+H-H2O]+ 1059.613560 289.9
[M+HCOO]- 1121.614501 314.6
[M+CH3COO]- 1135.630151 320.6
[M+Na-2H]- 1097.590966 336.1
[M]+ 1076.61575142 334.8
[M]- 1076.61684858 334.8
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

No patent data available for this compound.