CID 182677

Clerod-14-ene-3alpha,4beta,13zeta-triol

Structural Information

Molecular Formula
C20H38
SMILES
CC[C@@H](C)CC[C@@]1([C@H](CC[C@]2([C@H]1CCC[C@@H]2C)C)C)C
InChI
InChI=1S/C20H38/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,19-,20-/m1/s1
InChIKey
UKXNCRFTOXSKTE-UHBLESBASA-N
Compound name
(1S,4aR,5R,6S,8aR)-1,5,6,8a-tetramethyl-5-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

753
References

0
Patents

278.29736 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.30464 172.6
[M+Na]+ 301.28658 176.0
[M-H]- 277.29008 175.3
[M+NH4]+ 296.33118 194.1
[M+K]+ 317.26052 172.7
[M+H-H2O]+ 261.29462 167.2
[M+HCOO]- 323.29556 184.9
[M+CH3COO]- 337.31121 207.2
[M+Na-2H]- 299.27203 172.0
[M]+ 278.29681 168.9
[M]- 278.29791 168.9
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

No patent data available for this compound.