CID 500278

Nsc682692

Structural Information

Molecular Formula
C23H28N7O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)COP(=O)(NC(CC3=CC=CC=C3)C(=O)OC)OCCC#N)N=[N+]=[N-]
InChI
InChI=1S/C23H28N7O8P/c1-15-13-30(23(33)26-21(15)31)20-12-17(27-29-25)19(38-20)14-37-39(34,36-10-6-9-24)28-18(22(32)35-2)11-16-7-4-3-5-8-16/h3-5,7-8,13,17-20H,6,10-12,14H2,1-2H3,(H,28,34)(H,26,31,33)/t17-,18?,19+,20+,39?/m1/s1
InChIKey
GQOOHDGGHYGHFS-HKMOIUERSA-N
Compound name
methyl 2-[[[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1737 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.18098 222.6
[M+Na]+ 584.16292 223.7
[M-H]- 560.16642 226.9
[M+NH4]+ 579.20752 221.7
[M+K]+ 600.13686 218.7
[M+H-H2O]+ 544.17096 205.9
[M+HCOO]- 606.17190 243.4
[M+CH3COO]- 620.18755 257.0
[M+Na-2H]- 582.14837 224.6
[M]+ 561.17315 218.1
[M]- 561.17425 218.1
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.