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

757
References

4
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

patents stripe