CID 639636

(13e)-labda-7,13-dien-15-ol

Structural Information

Molecular Formula
C20H34O
SMILES
CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/CO)/C)(CCCC2(C)C)C
InChI
InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1
InChIKey
KPOGKOXAZMFZNM-ATPOGHATSA-N
Compound name
(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

290.26096 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.26824 174.0
[M+Na]+ 313.25018 178.5
[M-H]- 289.25368 175.8
[M+NH4]+ 308.29478 194.5
[M+K]+ 329.22412 174.1
[M+H-H2O]+ 273.25822 169.0
[M+HCOO]- 335.25916 186.8
[M+CH3COO]- 349.27481 204.8
[M+Na-2H]- 311.23563 174.2
[M]+ 290.26041 170.8
[M]- 290.26151 170.8
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