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]+ 334.20128 181.1
[M+Na]+ 356.18322 180.8
[M-H]- 332.18672 183.1
[M+NH4]+ 351.22782 192.0
[M+K]+ 372.15716 178.1
[M+H-H2O]+ 316.19126 173.3
[M+HCOO]- 378.19220 194.7
[M+CH3COO]- 392.20785 209.1
[M+Na-2H]- 354.16867 177.7
[M]+ 333.19345 175.4
[M]- 333.19455 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.