CID 94334

Widdrol

Structural Information

Molecular Formula
C15H26O
SMILES
C[C@@]12CCCC(C1=CC[C@@](CC2)(C)O)(C)C
InChI
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1
InChIKey
BXGVVQADPFXGHD-LSDHHAIUSA-N
Compound name
(7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

107
Patents

222.19836 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 149.7
[M+Na]+ 245.187578 154.7
[M-H]- 221.191084 153.6
[M+NH4]+ 240.232183 172.8
[M+K]+ 261.161518 154.1
[M+H-H2O]+ 205.195620 145.8
[M+HCOO]- 267.196561 164.4
[M+CH3COO]- 281.212211 190.5
[M+Na-2H]- 243.173026 154.8
[M]+ 222.19781142 143.1
[M]- 222.19890858 143.1
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