CID 15403759

140712-83-0

Structural Information

Molecular Formula
C46H52N5O8P
SMILES
CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)OC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI
InChI=1S/C46H52N5O8P/c1-32(2)51(33(3)4)60(56-29-13-27-47)57-31-41-40(30-43(58-41)50-28-26-42(49-45(50)53)48-44(52)34-14-9-7-10-15-34)59-46(35-16-11-8-12-17-35,36-18-22-38(54-5)23-19-36)37-20-24-39(55-6)25-21-37/h7-12,14-26,28,32-33,40-41,43H,13,29-31H2,1-6H3,(H,48,49,52,53)/t40-,41+,43+,60?/m0/s1
InChIKey
OXUQZHDIUOKQGM-SALLYJDFSA-N
Compound name
N-[1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

833.35535 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.36263 282.6
[M+Na]+ 856.34457 278.8
[M-H]- 832.34807 290.8
[M+NH4]+ 851.38917 270.2
[M+K]+ 872.31851 277.2
[M+H-H2O]+ 816.35261 258.3
[M+HCOO]- 878.35355 292.9
[M+CH3COO]- 892.36920 306.4
[M+Na-2H]- 854.33002 272.4
[M]+ 833.35480 280.9
[M]- 833.35590 280.9
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