CID 21117614

Arbitol e

Structural Information

Molecular Formula
C20H34O
SMILES
CC(C)C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C
InChI
InChI=1S/C20H34O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14-15,17-18,21H,5-11,13H2,1-4H3/t15?,17-,18-,19-,20+/m0/s1
InChIKey
FLMIYUXOBAUKJM-IUHBKHCYSA-N
Compound name
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

278
Patents

290.26096 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.26824 175.1
[M+Na]+ 313.25018 178.5
[M-H]- 289.25368 177.1
[M+NH4]+ 308.29478 196.0
[M+K]+ 329.22412 174.0
[M+H-H2O]+ 273.25822 168.8
[M+HCOO]- 335.25916 184.2
[M+CH3COO]- 349.27481 204.7
[M+Na-2H]- 311.23563 175.7
[M]+ 290.26041 168.2
[M]- 290.26151 168.2
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