CID 497507

Chembl111901

Structural Information

Molecular Formula
C18H27NO3
SMILES
CC1=CC(=C(C=C1)O)C(=O)NC[C@]2(C[C@H](CC(C2)(C)C)O)C
InChI
InChI=1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m0/s1
InChIKey
KKAWWXZKEJBVTJ-UGSOOPFHSA-N
Compound name
2-hydroxy-N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

305.1991 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.20638 172.3
[M+Na]+ 328.18832 178.1
[M-H]- 304.19182 176.3
[M+NH4]+ 323.23292 190.0
[M+K]+ 344.16226 174.7
[M+H-H2O]+ 288.19636 167.0
[M+HCOO]- 350.19730 188.8
[M+CH3COO]- 364.21295 204.8
[M+Na-2H]- 326.17377 173.6
[M]+ 305.19855 169.6
[M]- 305.19965 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.