CID 404989

Nsc721629

Structural Information

Molecular Formula
C32H35N7O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCC(=O)OC3CN(C(=O)N(C3)CC4=CC=CC=C4)CC5=CC=CC=C5)N=[N+]=[N-]
InChI
InChI=1S/C32H35N7O8/c1-21-15-39(31(43)34-30(21)42)27-14-25(35-36-33)26(47-27)20-45-28(40)12-13-29(41)46-24-18-37(16-22-8-4-2-5-9-22)32(44)38(19-24)17-23-10-6-3-7-11-23/h2-11,15,24-27H,12-14,16-20H2,1H3,(H,34,42,43)/t25-,26+,27+/m0/s1
InChIKey
AAYBCWVIUJISOI-OYUWMTPXSA-N
Compound name
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-(1,3-dibenzyl-2-oxo-1,3-diazinan-5-yl) butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.2547 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.26198 251.9
[M+Na]+ 668.24392 250.6
[M-H]- 644.24742 263.2
[M+NH4]+ 663.28852 244.5
[M+K]+ 684.21786 242.0
[M+H-H2O]+ 628.25196 240.2
[M+HCOO]- 690.25290 265.2
[M+CH3COO]- 704.26855 267.0
[M+Na-2H]- 666.22937 250.5
[M]+ 645.25415 249.2
[M]- 645.25525 249.2
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.