CID 14560601

123993-33-9

Structural Information

Molecular Formula
C16H21NO6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)O)C(=O)OC
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(20)22-4)9-10-5-7-11(8-6-10)13(18)19/h5-8,12H,9H2,1-4H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKey
NHIHVKYCORPWEL-LBPRGKRZSA-N
Compound name
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

323.1369 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.144176 173.6
[M+Na]+ 346.126118 177.5
[M-H]- 322.129624 175.4
[M+NH4]+ 341.170723 186.5
[M+K]+ 362.100058 177.6
[M+H-H2O]+ 306.134160 167.0
[M+HCOO]- 368.135101 191.7
[M+CH3COO]- 382.150751 207.2
[M+Na-2H]- 344.111566 173.8
[M]+ 323.13635142 177.0
[M]- 323.13744858 177.0
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

patents stripe