CID 102335044

(+)-o-methylkolavelool

Structural Information

Molecular Formula
C21H36O
SMILES
C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC(C)(C=C)OC)CCC=C2C)C
InChI
InChI=1S/C21H36O/c1-8-19(4,22-7)14-15-21(6)17(3)12-13-20(5)16(2)10-9-11-18(20)21/h8,10,17-18H,1,9,11-15H2,2-7H3/t17-,18+,19?,20+,21+/m0/s1
InChIKey
VRVYZZJPEDVTBX-POFDQXHJSA-N
Compound name
(3S,4R,4aS,8aS)-4-(3-methoxy-3-methylpent-4-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.2766 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.283876 176.7
[M+Na]+ 327.265818 181.8
[M-H]- 303.269324 179.9
[M+NH4]+ 322.310423 197.4
[M+K]+ 343.239758 178.1
[M+H-H2O]+ 287.273860 171.6
[M+HCOO]- 349.274801 190.1
[M+CH3COO]- 363.290451 210.6
[M+Na-2H]- 325.251266 179.1
[M]+ 304.27605142 176.0
[M]- 304.27714858 176.0
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

No patent data available for this compound.