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]+ 305.28388 178.3
[M+Na]+ 327.26582 188.7
[M+NH4]+ 322.31042 189.6
[M+K]+ 343.23976 177.2
[M-H]- 303.26932 180.5
[M+Na-2H]- 325.25127 184.0
[M]+ 304.27605 180.9
[M]- 304.27715 180.9
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.