CID 539964

3,11,12-trihydroxyspirovetiv-1(10)-en-2-one

Structural Information

Molecular Formula
C15H24O4
SMILES
CC1C(C(=O)C=C(C12CCC(C2)C(C)(CO)O)C)O
InChI
InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3
InChIKey
DQOOWVDEQWNBKX-UHFFFAOYSA-N
Compound name
3-(1,2-dihydroxypropan-2-yl)-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

268.16745 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.17473 162.5
[M+Na]+ 291.15667 169.0
[M-H]- 267.16017 164.2
[M+NH4]+ 286.20127 181.8
[M+K]+ 307.13061 165.4
[M+H-H2O]+ 251.16471 159.2
[M+HCOO]- 313.16565 176.3
[M+CH3COO]- 327.18130 191.5
[M+Na-2H]- 289.14212 163.2
[M]+ 268.16690 158.9
[M]- 268.16800 158.9
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