CID 129906880

(5s,6r,8ar)-5-(3-methoxy-3-oxo-propyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C18H28O4
SMILES
C[C@@H]1CC[C@@]2(C([C@@]1(C)CCC(=O)OC)CCC=C2C(=O)O)C
InChI
InChI=1S/C18H28O4/c1-12-8-10-18(3)13(16(20)21)6-5-7-14(18)17(12,2)11-9-15(19)22-4/h6,12,14H,5,7-11H2,1-4H3,(H,20,21)/t12-,14?,17+,18+/m1/s1
InChIKey
GSLMOMKGLYREKI-QITQUMJZSA-N
Compound name
(5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.19876 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 172.8
[M+Na]+ 331.18798 177.9
[M-H]- 307.19148 174.9
[M+NH4]+ 326.23258 192.1
[M+K]+ 347.16192 175.8
[M+H-H2O]+ 291.19602 168.2
[M+HCOO]- 353.19696 185.9
[M+CH3COO]- 367.21261 205.2
[M+Na-2H]- 329.17343 173.5
[M]+ 308.19821 172.2
[M]- 308.19931 172.2
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.