CID 9548703

Guaiane

Structural Information

Molecular Formula
C15H28
SMILES
C[C@H]1CC[C@H](C[C@@H]2[C@H]1CC[C@@H]2C)C(C)C
InChI
InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1
InChIKey
QAQCPAHQVOKALN-RMEBNNNOSA-N
Compound name
(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

231
References

260
Patents

208.2191 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.22638 149.1
[M+Na]+ 231.20832 152.1
[M-H]- 207.21182 153.7
[M+NH4]+ 226.25292 169.9
[M+K]+ 247.18226 152.5
[M+H-H2O]+ 191.21636 145.0
[M+HCOO]- 253.21730 164.9
[M+CH3COO]- 267.23295 193.8
[M+Na-2H]- 229.19377 147.7
[M]+ 208.21855 142.3
[M]- 208.21965 142.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe