CID 11323257

Sclarene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=C)(C)C
InChI
InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1
InChIKey
KYLKKZSVPLUGCC-CMKODMSKSA-N
Compound name
(4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

247
Patents

272.2504 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 167.4
[M+Na]+ 295.239618 171.8
[M-H]- 271.243124 170.2
[M+NH4]+ 290.284223 188.9
[M+K]+ 311.213558 166.6
[M+H-H2O]+ 255.247660 162.3
[M+HCOO]- 317.248601 180.3
[M+CH3COO]- 331.264251 204.8
[M+Na-2H]- 293.225066 167.0
[M]+ 272.24985142 161.7
[M]- 272.25094858 161.7
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