CID 11308969

206055-82-5

Structural Information

Molecular Formula
C48H54N5O9P
SMILES
CC1=CN(C(=O)N=C1NC(=O)C2=CC=CC=C2)[C@H]3[C@H]4[C@@H]([C@@](O3)(CO4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C48H54N5O9P/c1-32(2)53(33(3)4)63(60-28-14-27-49)62-42-41-45(52-29-34(5)43(51-46(52)55)50-44(54)35-15-10-8-11-16-35)61-47(42,30-58-41)31-59-48(36-17-12-9-13-18-36,37-19-23-39(56-6)24-20-37)38-21-25-40(57-7)26-22-38/h8-13,15-26,29,32-33,41-42,45H,14,28,30-31H2,1-7H3,(H,50,51,54,55)/t41-,42+,45-,47-,63?/m1/s1
InChIKey
XHILZPWJJJDDDY-HXAWEXODSA-N
Compound name
N-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

875.3659 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.37318 296.6
[M+Na]+ 898.35512 299.0
[M+NH4]+ 893.39972 298.5
[M+K]+ 914.32906 298.4
[M-H]- 874.35862 294.0
[M+Na-2H]- 896.34057 304.5
[M]+ 875.36535 297.4
[M]- 875.36645 297.4
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

patents stripe