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 283.3
[M+Na]+ 899.22192 283.3
[M-H]- 875.22542 293.2
[M+NH4]+ 894.26652 269.9
[M+K]+ 915.19586 280.0
[M+H-H2O]+ 859.22996 258.2
[M+HCOO]- 921.23090 290.1
[M+CH3COO]- 935.24655 300.8
[M+Na-2H]- 897.20737 278.1
[M]+ 876.23215 283.3
[M]- 876.23325 283.3
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.