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
1
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]+ 223.20564 149.7
[M+Na]+ 245.18758 154.7
[M-H]- 221.19108 153.6
[M+NH4]+ 240.23218 172.8
[M+K]+ 261.16152 154.1
[M+H-H2O]+ 205.19562 145.8
[M+HCOO]- 267.19656 164.4
[M+CH3COO]- 281.21221 190.5
[M+Na-2H]- 243.17303 154.8
[M]+ 222.19781 143.1
[M]- 222.19891 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.