CID 2761472

80102-26-7

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
JYRWNPUFECDJCX-LBPRGKRZSA-N
Compound name
(2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

279.14706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 165.7
[M+Na]+ 302.13628 170.3
[M-H]- 278.13978 167.7
[M+NH4]+ 297.18088 180.7
[M+K]+ 318.11022 169.2
[M+H-H2O]+ 262.14432 159.5
[M+HCOO]- 324.14526 184.5
[M+CH3COO]- 338.16091 200.4
[M+Na-2H]- 300.12173 167.1
[M]+ 279.14651 167.3
[M]- 279.14761 167.3
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