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 180.0
[M+Na]+ 356.18322 186.8
[M+NH4]+ 351.22782 184.9
[M+K]+ 372.15716 183.6
[M-H]- 332.18672 180.7
[M+Na-2H]- 354.16867 183.0
[M]+ 333.19345 180.6
[M]- 333.19455 180.6
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

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