CID 2761538

51871-62-6

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)CC(=O)O
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(10-13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
ACKWQHCPHJQANL-LBPRGKRZSA-N
Compound name
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

268
Patents

279.14706 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 166.4
[M+Na]+ 302.13628 170.1
[M-H]- 278.13978 168.0
[M+NH4]+ 297.18088 181.1
[M+K]+ 318.11022 169.0
[M+H-H2O]+ 262.14432 159.9
[M+HCOO]- 324.14526 185.3
[M+CH3COO]- 338.16091 199.1
[M+Na-2H]- 300.12173 168.5
[M]+ 279.14651 167.6
[M]- 279.14761 167.6
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

patents stripe