CID 15374208

105931-57-5

Structural Information

Molecular Formula
C47H54N5O8P
SMILES
CC1=CN(C(=O)N=C1NC(=O)C2=CC=CC=C2)[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C47H54N5O8P/c1-32(2)52(33(3)4)61(58-28-14-27-48)60-41-29-43(51-30-34(5)44(50-46(51)54)49-45(53)35-15-10-8-11-16-35)59-42(41)31-57-47(36-17-12-9-13-18-36,37-19-23-39(55-6)24-20-37)38-21-25-40(56-7)26-22-38/h8-13,15-26,30,32-33,41-43H,14,28-29,31H2,1-7H3,(H,49,50,53,54)/t41-,42+,43+,61?/m0/s1
InChIKey
AGMUHEZFYUECLW-QUZMAVINSA-N
Compound name
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

847.371 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.37828 287.3
[M+Na]+ 870.36022 283.7
[M-H]- 846.36372 295.6
[M+NH4]+ 865.40482 274.6
[M+K]+ 886.33416 282.3
[M+H-H2O]+ 830.36826 263.0
[M+HCOO]- 892.36920 297.2
[M+CH3COO]- 906.38485 310.0
[M+Na-2H]- 868.34567 276.1
[M]+ 847.37045 286.2
[M]- 847.37155 286.2
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.