CID 25191339

1033804-86-2

Structural Information

Molecular Formula
C18H21ClN4O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)Cl)C(=O)O
InChI
InChI=1S/C18H21ClN4O4/c1-18(2,3)27-17(26)22-13(15(24)25)8-10-4-6-11(7-5-10)12-9-14(19)23-16(20)21-12/h4-7,9,13H,8H2,1-3H3,(H,22,26)(H,24,25)(H2,20,21,23)/t13-/m0/s1
InChIKey
KOGJTURHFMAARC-ZDUSSCGKSA-N
Compound name
(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

392.12512 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13240 190.4
[M+Na]+ 415.11434 200.3
[M+NH4]+ 410.15894 193.9
[M+K]+ 431.08828 197.1
[M-H]- 391.11784 191.0
[M+Na-2H]- 413.09979 194.8
[M]+ 392.12457 191.9
[M]- 392.12567 191.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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