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]+ 311.22170 172.1
[M+Na]+ 333.20364 177.3
[M-H]- 309.20714 174.1
[M+NH4]+ 328.24824 193.3
[M+K]+ 349.17758 175.7
[M+H-H2O]+ 293.21168 168.6
[M+HCOO]- 355.21262 183.7
[M+CH3COO]- 369.22827 205.5
[M+Na-2H]- 331.18909 173.4
[M]+ 310.21387 170.6
[M]- 310.21497 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