CID 23260325

80817-35-2

Structural Information

Molecular Formula
C46H42ClN4O10P
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)OP(=O)(OCCC#N)OC7=CC=CC=C7Cl
InChI
InChI=1S/C46H42ClN4O10P/c1-55-36-22-18-34(19-23-36)46(33-14-7-4-8-15-33,35-20-24-37(56-2)25-21-35)57-31-41-40(61-62(54,58-29-11-27-48)60-39-17-10-9-16-38(39)47)30-43(59-41)51-28-26-42(50-45(51)53)49-44(52)32-12-5-3-6-13-32/h3-10,12-26,28,40-41,43H,11,29-31H2,1-2H3,(H,49,50,52,53)/t40-,41+,43+,62?/m0/s1
InChIKey
YIVGVOFDVNJESZ-MAGPJGKGSA-N
Compound name
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) 2-cyanoethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.2327 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.23998 295.6
[M+Na]+ 899.22192 307.7
[M+NH4]+ 894.26652 293.2
[M+K]+ 915.19586 280.5
[M-H]- 875.22542 298.3
[M+Na-2H]- 897.20737 287.6
[M]+ 876.23215 297.5
[M]- 876.23325 297.5
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.