CID 49859626

Labd-13-en-8alpha-,15 diol

Structural Information

Molecular Formula
C20H38O2
SMILES
CC(CCC1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C)CCO
InChI
InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15?,16?,17?,19-,20+/m0/s1
InChIKey
MCHQEVJMCLOQAZ-YXAMPDCWSA-N
Compound name
(2R,8aS)-1-(5-hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

310.28717 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.29445 179.1
[M+Na]+ 333.27639 182.8
[M-H]- 309.27989 179.3
[M+NH4]+ 328.32099 199.8
[M+K]+ 349.25033 179.2
[M+H-H2O]+ 293.28443 175.1
[M+HCOO]- 355.28537 188.7
[M+CH3COO]- 369.30102 206.1
[M+Na-2H]- 331.26184 179.3
[M]+ 310.28662 175.4
[M]- 310.28772 175.4
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.