CID 175381

Dtxsid10888356

Structural Information

Molecular Formula
C19H32O2
SMILES
CCCC(=O)OC(C)(C)[C@@H]1CC[C@@H](C2=C(C1)[C@H](CC2)C)C
InChI
InChI=1S/C19H32O2/c1-6-7-18(20)21-19(4,5)15-10-8-13(2)16-11-9-14(3)17(16)12-15/h13-15H,6-12H2,1-5H3/t13-,14-,15+/m0/s1
InChIKey
FZRQHSNXHSRRMX-SOUVJXGZSA-N
Compound name
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

292.24023 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.24751 170.0
[M+Na]+ 315.22945 173.0
[M-H]- 291.23295 174.7
[M+NH4]+ 310.27405 187.7
[M+K]+ 331.20339 173.9
[M+H-H2O]+ 275.23749 165.9
[M+HCOO]- 337.23843 185.1
[M+CH3COO]- 351.25408 207.4
[M+Na-2H]- 313.21490 168.7
[M]+ 292.23968 167.7
[M]- 292.24078 167.7
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