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

3
Patents

292.24023 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.247506 170.0
[M+Na]+ 315.229448 173.0
[M-H]- 291.232954 174.7
[M+NH4]+ 310.274053 187.7
[M+K]+ 331.203388 173.9
[M+H-H2O]+ 275.237490 165.9
[M+HCOO]- 337.238431 185.1
[M+CH3COO]- 351.254081 207.4
[M+Na-2H]- 313.214896 168.7
[M]+ 292.23968142 167.7
[M]- 292.24077858 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