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
3
Annotation Hits

2659
References

25435
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 171.6
[M+NH4]+ 298.20127 168.9
[M+K]+ 319.13061 168.6
[M-H]- 279.16017 165.1
[M+Na-2H]- 301.14212 164.1
[M]+ 280.16690 164.0
[M]- 280.16800 164.0
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