CID 75039361

Ns00116994

Structural Information

Molecular Formula
C19H27NO4
SMILES
CC(CO)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C19H27NO4/c1-13(12-21)15-7-9-16(10-8-15)18(22)20-17(19(23)24)11-14-5-3-2-4-6-14/h2-6,13,15-17,21H,7-12H2,1H3,(H,20,22)(H,23,24)
InChIKey
GMHTWYIGIMINLF-UHFFFAOYSA-N
Compound name
2-[[4-(1-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.201276 181.1
[M+Na]+ 356.183218 180.8
[M-H]- 332.186724 183.1
[M+NH4]+ 351.227823 192.0
[M+K]+ 372.157158 178.1
[M+H-H2O]+ 316.191260 173.3
[M+HCOO]- 378.192201 194.7
[M+CH3COO]- 392.207851 209.1
[M+Na-2H]- 354.168666 177.7
[M]+ 333.19345142 175.4
[M]- 333.19454858 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.