CID 90687555

Ns00117039

Structural Information

Molecular Formula
C19H27NO4
SMILES
CC(C)(C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O)O
InChI
InChI=1S/C19H27NO4/c1-19(2,24)15-10-8-14(9-11-15)17(21)20-16(18(22)23)12-13-6-4-3-5-7-13/h3-7,14-16,24H,8-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKey
IUMHIIXPABZGRF-UHFFFAOYSA-N
Compound name
2-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

333.194 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.20128 179.6
[M+Na]+ 356.18322 180.0
[M-H]- 332.18672 181.8
[M+NH4]+ 351.22782 190.7
[M+K]+ 372.15716 177.4
[M+H-H2O]+ 316.19126 172.4
[M+HCOO]- 378.19220 192.6
[M+CH3COO]- 392.20785 208.5
[M+Na-2H]- 354.16867 178.6
[M]+ 333.19345 174.1
[M]- 333.19455 174.1
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.