CID 139591244

Caldorin

Structural Information

Molecular Formula
C19H31NO2
SMILES
CCC[C@@]1(C=C[C@@H]2CC=CC[C@@H]2[C@H]1C(=O)NCCC(C)C)O
InChI
InChI=1S/C19H31NO2/c1-4-11-19(22)12-9-15-7-5-6-8-16(15)17(19)18(21)20-13-10-14(2)3/h5-6,9,12,14-17,22H,4,7-8,10-11,13H2,1-3H3,(H,20,21)/t15-,16-,17-,19-/m0/s1
InChIKey
PLVLPRNEONNYSF-DWRORGKVSA-N
Compound name
(1R,2S,4aS,8aS)-2-hydroxy-N-(3-methylbutyl)-2-propyl-4a,5,8,8a-tetrahydro-1H-naphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.23547 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.24275 177.5
[M+Na]+ 328.22469 180.1
[M-H]- 304.22819 178.8
[M+NH4]+ 323.26929 194.4
[M+K]+ 344.19863 176.6
[M+H-H2O]+ 288.23273 171.2
[M+HCOO]- 350.23367 192.2
[M+CH3COO]- 364.24932 208.5
[M+Na-2H]- 326.21014 177.8
[M]+ 305.23492 174.6
[M]- 305.23602 174.6
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.