CID 137303676

121767-97-3

Structural Information

Molecular Formula
C44H54N7O7P
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=CC6=C5N=C(NC6=O)/N=C/N(C)C
InChI
InChI=1S/C44H54N7O7P/c1-30(2)51(31(3)4)59(56-26-12-24-45)58-38-27-40(50-25-23-37-41(50)47-43(48-42(37)52)46-29-49(5)6)57-39(38)28-55-44(32-13-10-9-11-14-32,33-15-19-35(53-7)20-16-33)34-17-21-36(54-8)22-18-34/h9-11,13-23,25,29-31,38-40H,12,26-28H2,1-8H3,(H,47,48,52)/b46-29+/t38-,39+,40+,59?/m0/s1
InChIKey
HBENOWJVIKVUGF-OLQNVDSXSA-N
Compound name
N'-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.38226 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.38954 292.4
[M+Na]+ 846.37148 295.8
[M+NH4]+ 841.41608 294.8
[M+K]+ 862.34542 292.8
[M-H]- 822.37498 290.1
[M+Na-2H]- 844.35693 298.9
[M]+ 823.38171 293.7
[M]- 823.38281 293.7
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.