CID 6445771

Alpha-santalol acetate

Structural Information

Molecular Formula
C17H26O2
SMILES
C/C(=C/CC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)/COC(=O)C
InChI
InChI=1S/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-/t13?,14-,15+,16-,17?/m1/s1
InChIKey
IXRPKRWXUJOOBZ-AVMVYAPKSA-N
Compound name
[(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

262.19327 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.20055 166.3
[M+Na]+ 285.18249 174.4
[M-H]- 261.18599 168.0
[M+NH4]+ 280.22709 191.0
[M+K]+ 301.15643 169.2
[M+H-H2O]+ 245.19053 164.5
[M+HCOO]- 307.19147 179.4
[M+CH3COO]- 321.20712 205.0
[M+Na-2H]- 283.16794 168.1
[M]+ 262.19272 176.9
[M]- 262.19382 176.9
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

patents stripe