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]+ 278.16115 166.7
[M+Na]+ 300.14309 170.5
[M-H]- 276.14659 166.1
[M+NH4]+ 295.18769 175.1
[M+K]+ 316.11703 165.8
[M+H-H2O]+ 260.15113 155.3
[M+HCOO]- 322.15207 176.1
[M+CH3COO]- 336.16772 173.8
[M+Na-2H]- 298.12854 166.0
[M]+ 277.15332 157.7
[M]- 277.15442 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.