CID 494350

Nsc614937

Structural Information

Molecular Formula
C35H30IN3O4
SMILES
C1[C@@H]([C@H](O[C@@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)I
InChI
InChI=1S/C35H30IN3O4/c36-29-23-32(39-22-21-31(38-34(39)41)37-33(40)25-13-5-1-6-14-25)43-30(29)24-42-35(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-22,29-30,32H,23-24H2,(H,37,38,40,41)/t29-,30+,32-/m0/s1
InChIKey
OLTSJGCPXISYSI-WTGSTYHVSA-N
Compound name
N-[1-[(2S,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.1281 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.13538 246.6
[M+Na]+ 706.11732 241.4
[M-H]- 682.12082 252.9
[M+NH4]+ 701.16192 240.6
[M+K]+ 722.09126 241.4
[M+H-H2O]+ 666.12536 228.0
[M+HCOO]- 728.12630 255.8
[M+CH3COO]- 742.14195 246.5
[M+Na-2H]- 704.10277 235.1
[M]+ 683.12755 241.2
[M]- 683.12865 241.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.