CID 451745

4-phenylpiperazine-1-acetyl-azt

Structural Information

Molecular Formula
C22H27N7O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CN3CCN(CC3)C4=CC=CC=C4)N=[N+]=[N-]
InChI
InChI=1S/C22H27N7O5/c1-15-12-29(22(32)24-21(15)31)19-11-17(25-26-23)18(34-19)14-33-20(30)13-27-7-9-28(10-8-27)16-5-3-2-4-6-16/h2-6,12,17-19H,7-11,13-14H2,1H3,(H,24,31,32)/t17-,18+,19+/m0/s1
InChIKey
PCEJWNGSDRSKAK-IPMKNSEASA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(4-phenylpiperazin-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.20737 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.21465 212.0
[M+Na]+ 492.19659 214.2
[M-H]- 468.20009 220.8
[M+NH4]+ 487.24119 213.0
[M+K]+ 508.17053 205.1
[M+H-H2O]+ 452.20463 202.5
[M+HCOO]- 514.20557 228.5
[M+CH3COO]- 528.22122 234.0
[M+Na-2H]- 490.18204 213.9
[M]+ 469.20682 206.6
[M]- 469.20792 206.6
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.