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-[(1R,3R,6S)-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

28
Patents

262.19327 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.200546 166.3
[M+Na]+ 285.182488 174.4
[M-H]- 261.185994 168.0
[M+NH4]+ 280.227093 191.0
[M+K]+ 301.156428 169.2
[M+H-H2O]+ 245.190530 164.5
[M+HCOO]- 307.191471 179.4
[M+CH3COO]- 321.207121 205.0
[M+Na-2H]- 283.167936 168.1
[M]+ 262.19272142 176.9
[M]- 262.19381858 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