CID 122205542

(s)-2-((tert-butoxycarbonyl)amino)-3-(4-((s)-2,6-dioxohexahydropyrimidine-4-carboxamido)phenyl)propanoic acid

Structural Information

Molecular Formula
C19H24N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)NC(=O)[C@@H]2CC(=O)NC(=O)N2)C(=O)O
InChI
InChI=1S/C19H24N4O7/c1-19(2,3)30-18(29)22-13(16(26)27)8-10-4-6-11(7-5-10)20-15(25)12-9-14(24)23-17(28)21-12/h4-7,12-13H,8-9H2,1-3H3,(H,20,25)(H,22,29)(H,26,27)(H2,21,23,24,28)/t12-,13-/m0/s1
InChIKey
WBLDZGCUSXUZPJ-STQMWFEESA-N
Compound name
(2S)-3-[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1645 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.17178 192.4
[M+Na]+ 443.15372 195.9
[M+NH4]+ 438.19832 192.0
[M+K]+ 459.12766 197.1
[M-H]- 419.15722 188.9
[M+Na-2H]- 441.13917 191.6
[M]+ 420.16395 190.8
[M]- 420.16505 190.8
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

No patent data available for this compound.