CID 503960

Chembl3392163

Structural Information

Molecular Formula
C28H38N7O10PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C(C)(C)C)OC3=CC=C(C=C3)C[C@@H](C(=O)N)NC(=O)C)N=[N+]=[N-]
InChI
InChI=1S/C28H38N7O10PS/c1-16-14-35(27(40)32-25(16)38)23-13-20(33-34-30)22(44-23)15-43-46(41,42-10-11-47-26(39)28(3,4)5)45-19-8-6-18(7-9-19)12-21(24(29)37)31-17(2)36/h6-9,14,20-23H,10-13,15H2,1-5H3,(H2,29,37)(H,31,36)(H,32,38,40)/t20-,21-,22+,23+,46?/m0/s1
InChIKey
SAMSDFACVOAABP-KEIMMZRCSA-N
Compound name
S-[2-[[4-[(2S)-2-acetamido-3-amino-3-oxopropyl]phenoxy]-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.21387 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.22115 244.0
[M+Na]+ 718.20309 250.3
[M-H]- 694.20659 246.0
[M+NH4]+ 713.24769 248.5
[M+K]+ 734.17703 243.4
[M+H-H2O]+ 678.21113 229.4
[M+HCOO]- 740.21207 249.9
[M+CH3COO]- 754.22772 277.5
[M+Na-2H]- 716.18854 271.7
[M]+ 695.21332 280.4
[M]- 695.21442 280.4
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

No patent data available for this compound.