CID 118753184

5vtz8049dq

Structural Information

Molecular Formula
C13H19N5O2
SMILES
C1CN(CCN1[C@H]2C[C@H](NC2)C(=O)O)C3=NC=CC=N3
InChI
InChI=1S/C13H19N5O2/c19-12(20)11-8-10(9-16-11)17-4-6-18(7-5-17)13-14-2-1-3-15-13/h1-3,10-11,16H,4-9H2,(H,19,20)/t10-,11-/m0/s1
InChIKey
XIVLJKIXZCUOQB-QWRGUYRKSA-N
Compound name
(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.15387 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.161146 166.7
[M+Na]+ 300.143088 170.5
[M-H]- 276.146594 166.1
[M+NH4]+ 295.187693 175.1
[M+K]+ 316.117028 165.8
[M+H-H2O]+ 260.151130 155.3
[M+HCOO]- 322.152071 176.1
[M+CH3COO]- 336.167721 173.8
[M+Na-2H]- 298.128536 166.0
[M]+ 277.15332142 157.7
[M]- 277.15441858 157.7
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

No patent data available for this compound.