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]+ 311.294446 179.1
[M+Na]+ 333.276388 182.8
[M-H]- 309.279894 179.3
[M+NH4]+ 328.320993 199.8
[M+K]+ 349.250328 179.2
[M+H-H2O]+ 293.284430 175.1
[M+HCOO]- 355.285371 188.7
[M+CH3COO]- 369.301021 206.1
[M+Na-2H]- 331.261836 179.3
[M]+ 310.28662142 175.4
[M]- 310.28771858 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.