CID 494339

Nsc609077

Structural Information

Molecular Formula
C36H33N3O7
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@H]4[C@@H]([C@@H]([C@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C36H33N3O7/c1-44-28-19-17-27(18-20-28)36(25-13-7-3-8-14-25,26-15-9-4-10-16-26)45-23-29-31(40)32(41)34(46-29)39-22-21-30(38-35(39)43)37-33(42)24-11-5-2-6-12-24/h2-22,29,31-32,34,40-41H,23H2,1H3,(H,37,38,42,43)/t29-,31-,32-,34-/m0/s1
InChIKey
QYIWBMZXHWIGQY-JKAXMSHYSA-N
Compound name
N-[1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.2319 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.23918 242.7
[M+Na]+ 642.22112 243.8
[M-H]- 618.22462 256.2
[M+NH4]+ 637.26572 237.9
[M+K]+ 658.19506 240.4
[M+H-H2O]+ 602.22916 228.3
[M+HCOO]- 664.23010 254.5
[M+CH3COO]- 678.24575 246.3
[M+Na-2H]- 640.20657 241.3
[M]+ 619.23135 242.4
[M]- 619.23245 242.4
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.