CID 6439585

Acetylvalerenolic acid

Structural Information

Molecular Formula
C17H24O4
SMILES
CC1CCC(C2=C(CC(C12)OC(=O)C)C)/C=C(\C)/C(=O)O
InChI
InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+
InChIKey
VBBXZFLAYWAXSK-YRNVUSSQSA-N
Compound name
(E)-3-(1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

31
Patents

292.16745 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 169.6
[M+Na]+ 315.15667 174.9
[M-H]- 291.16017 172.1
[M+NH4]+ 310.20127 187.6
[M+K]+ 331.13061 172.1
[M+H-H2O]+ 275.16471 164.9
[M+HCOO]- 337.16565 184.5
[M+CH3COO]- 351.18130 203.3
[M+Na-2H]- 313.14212 165.0
[M]+ 292.16690 168.9
[M]- 292.16800 168.9
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