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]+ 306.242746 177.5
[M+Na]+ 328.224688 180.1
[M-H]- 304.228194 178.8
[M+NH4]+ 323.269293 194.4
[M+K]+ 344.198628 176.6
[M+H-H2O]+ 288.232730 171.2
[M+HCOO]- 350.233671 192.2
[M+CH3COO]- 364.249321 208.5
[M+Na-2H]- 326.210136 177.8
[M]+ 305.23492142 174.6
[M]- 305.23601858 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.