CID 162997353

Phormidolide

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

6
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]+ 1077.6236 312.6
[M+Na]+ 1099.6055 315.1
[M-H]- 1075.6090 317.5
[M+NH4]+ 1094.6501 314.5
[M+K]+ 1115.5795 299.4
[M+H-H2O]+ 1059.6136 289.9
[M+HCOO]- 1121.6145 314.6
[M+CH3COO]- 1135.6302 320.6
[M+Na-2H]- 1097.5910 336.1
[M]+ 1076.6158 334.8
[M]- 1076.6168 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.