CID 11130706

31207-65-5

Structural Information

Molecular Formula
C18H30O4
SMILES
CC(=O)O[C@@]1(CC[C@@H]2[C@@]([C@H]1CC(=O)O)(CCCC2(C)C)C)C
InChI
InChI=1S/C18H30O4/c1-12(19)22-18(5)10-7-13-16(2,3)8-6-9-17(13,4)14(18)11-15(20)21/h13-14H,6-11H2,1-5H3,(H,20,21)/t13-,14+,17-,18+/m0/s1
InChIKey
XWPRKOUKBYLKPF-IHETXDGRSA-N
Compound name
2-[(1R,2R,4aS,8aS)-2-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

310.21442 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.221696 172.1
[M+Na]+ 333.203638 177.3
[M-H]- 309.207144 174.1
[M+NH4]+ 328.248243 193.3
[M+K]+ 349.177578 175.7
[M+H-H2O]+ 293.211680 168.6
[M+HCOO]- 355.212621 183.7
[M+CH3COO]- 369.228271 205.5
[M+Na-2H]- 331.189086 173.4
[M]+ 310.21387142 170.6
[M]- 310.21496858 170.6
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

patents stripe