CID 122205542

324017-29-0

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 194.3
[M+Na]+ 443.15372 195.1
[M-H]- 419.15722 193.5
[M+NH4]+ 438.19832 198.1
[M+K]+ 459.12766 193.2
[M+H-H2O]+ 403.16176 185.8
[M+HCOO]- 465.16270 204.4
[M+CH3COO]- 479.17835 224.2
[M+Na-2H]- 441.13917 192.5
[M]+ 420.16395 189.5
[M]- 420.16505 189.5
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.