CID 10268056

33605-76-4

Structural Information

Molecular Formula
C15H18N2O6
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC=O
InChI
InChI=1S/C15H18N2O6/c1-23-15(22)12(7-10-5-3-2-4-6-10)17-14(21)11(16-9-18)8-13(19)20/h2-6,9,11-12H,7-8H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t11-,12-/m0/s1
InChIKey
OSEHTEQTVJQGDE-RYUDHWBXSA-N
Compound name
(3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

178
Patents

322.1165 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.123776 173.1
[M+Na]+ 345.105718 175.0
[M-H]- 321.109224 174.3
[M+NH4]+ 340.150323 184.8
[M+K]+ 361.079658 174.8
[M+H-H2O]+ 305.113760 165.1
[M+HCOO]- 367.114701 193.3
[M+CH3COO]- 381.130351 209.5
[M+Na-2H]- 343.091166 172.5
[M]+ 322.11595142 174.2
[M]- 322.11704858 174.2
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