CID 503955

Chembl3392165

Structural Information

Molecular Formula
C31H45N6O11PS
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](CO)NC(=O)OC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C31H45N6O11PS/c1-19-16-37(28(41)34-26(19)39)25-15-23(35-36-32)24(46-25)18-45-49(43,44-12-13-50-27(40)30(2,3)4)48-22-10-8-20(9-11-22)14-21(17-38)33-29(42)47-31(5,6)7/h8-11,16,21,23-25,38H,12-15,17-18H2,1-7H3,(H,33,42)(H,34,39,41)/t21-,23-,24+,25+,49?/m0/s1
InChIKey
XFXLWIBJTQPZTH-AGYUDNNESA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.26044 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.26772 248.1
[M+Na]+ 763.24966 255.5
[M-H]- 739.25316 250.0
[M+NH4]+ 758.29426 252.5
[M+K]+ 779.22360 246.1
[M+H-H2O]+ 723.25770 233.6
[M+HCOO]- 785.25864 253.9
[M+CH3COO]- 799.27429 280.1
[M+Na-2H]- 761.23511 273.6
[M]+ 740.25989 280.2
[M]- 740.26099 280.2
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.