CID 5287620

Brefeldin a

Structural Information

Molecular Formula
C16H24O4
SMILES
C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O
InChI
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
InChIKey
KQNZDYYTLMIZCT-KQPMLPITSA-N
Compound name
(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2653
References

23030
Patents

280.16745 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.17473 162.7
[M+Na]+ 303.15667 168.0
[M-H]- 279.16017 163.2
[M+NH4]+ 298.20127 176.4
[M+K]+ 319.13061 166.4
[M+H-H2O]+ 263.16471 161.4
[M+HCOO]- 325.16565 176.6
[M+CH3COO]- 339.18130 189.0
[M+Na-2H]- 301.14212 161.9
[M]+ 280.16690 155.8
[M]- 280.16800 155.8
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.