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 176.7
[M+Na]+ 327.26582 181.8
[M-H]- 303.26932 179.9
[M+NH4]+ 322.31042 197.4
[M+K]+ 343.23976 178.1
[M+H-H2O]+ 287.27386 171.6
[M+HCOO]- 349.27480 190.1
[M+CH3COO]- 363.29045 210.6
[M+Na-2H]- 325.25127 179.1
[M]+ 304.27605 176.0
[M]- 304.27715 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.