CID 107472

3886-08-6

Structural Information

Molecular Formula
C17H23NO6
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C17H23NO6/c1-17(2,3)24-14(19)10-9-13(15(20)21)18-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m0/s1
InChIKey
GLMODRZPPBZPPB-ZDUSSCGKSA-N
Compound name
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

647
Patents

337.15253 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.15981 179.1
[M+Na]+ 360.14175 181.7
[M-H]- 336.14525 180.3
[M+NH4]+ 355.18635 191.1
[M+K]+ 376.11569 181.4
[M+H-H2O]+ 320.14979 172.0
[M+HCOO]- 382.15073 196.9
[M+CH3COO]- 396.16638 208.9
[M+Na-2H]- 358.12720 179.4
[M]+ 337.15198 182.4
[M]- 337.15308 182.4
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