CID 119418

Curvularin

Structural Information

Molecular Formula
C16H20O5
SMILES
C[C@H]1CCCCCC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O
InChI
InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3/t10-/m0/s1
InChIKey
VDUIGYAPSXCJFC-JTQLQIEISA-N
Compound name
(5S)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

40
References

123
Patents

292.13107 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13835 163.7
[M+Na]+ 315.12029 170.4
[M-H]- 291.12379 164.3
[M+NH4]+ 310.16489 175.2
[M+K]+ 331.09423 168.9
[M+H-H2O]+ 275.12833 161.4
[M+HCOO]- 337.12927 177.6
[M+CH3COO]- 351.14492 193.0
[M+Na-2H]- 313.10574 164.8
[M]+ 292.13052 158.4
[M]- 292.13162 158.4
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