CID 7092583

Peregrinol

Structural Information

Molecular Formula
C20H36O2
SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/CO)/C)O)(CCCC2(C)C)C
InChI
InChI=1S/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19+,20-/m1/s1
InChIKey
XFADQGUJWIMYJI-UEHSRLBXSA-N
Compound name
(1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

308.27155 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.27883 178.6
[M+Na]+ 331.26077 186.6
[M+NH4]+ 326.30537 190.1
[M+K]+ 347.23471 174.7
[M-H]- 307.26427 179.4
[M+Na-2H]- 329.24622 183.1
[M]+ 308.27100 180.3
[M]- 308.27210 180.3
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