CID 11158870

Einecs 286-752-2

Structural Information

Molecular Formula
C43H39ClN3O10P
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)(O)OC7=CC=CC=C7Cl
InChI
InChI=1S/C43H39ClN3O10P/c1-52-33-21-17-31(18-22-33)43(30-13-7-4-8-14-30,32-19-23-34(53-2)24-20-32)54-28-38-37(57-58(50,51)56-36-16-10-9-15-35(36)44)27-40(55-38)47-26-25-39(46-42(47)49)45-41(48)29-11-5-3-6-12-29/h3-26,37-38,40H,27-28H2,1-2H3,(H,50,51)(H,45,46,48,49)/t37-,38+,40+/m0/s1
InChIKey
SQHDFXXQHIOXKL-PQTOBSADSA-N
Compound name
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.2062 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.21348 272.4
[M+Na]+ 846.19542 269.9
[M-H]- 822.19892 287.7
[M+NH4]+ 841.24002 260.3
[M+K]+ 862.16936 271.5
[M+H-H2O]+ 806.20346 253.4
[M+HCOO]- 868.20440 282.4
[M+CH3COO]- 882.22005 292.2
[M+Na-2H]- 844.18087 269.3
[M]+ 823.20565 277.3
[M]- 823.20675 277.3
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.