CID 503956

Chembl3392159

Structural Information

Molecular Formula
C26H37N6O9PS
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)N)N=[N+]=[N-]
InChI
InChI=1S/C26H37N6O9PS/c1-16-13-32(25(36)29-23(16)34)22-12-20(30-31-28)21(40-22)15-39-42(37,38-9-10-43-24(35)26(2,3)4)41-19-7-5-17(6-8-19)11-18(27)14-33/h5-8,13,18,20-22,33H,9-12,14-15,27H2,1-4H3,(H,29,34,36)/t18-,20-,21+,22+,42?/m0/s1
InChIKey
QMGAAPFPYIOFRN-YNGVEKKESA-N
Compound name
S-[2-[[4-[(2S)-2-amino-3-hydroxypropyl]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

640.208 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.21528 241.3
[M+Na]+ 663.19722 238.9
[M-H]- 639.20072 246.8
[M+NH4]+ 658.24182 244.6
[M+K]+ 679.17116 233.5
[M+H-H2O]+ 623.20526 232.7
[M+HCOO]- 685.20620 261.6
[M+CH3COO]- 699.22185 263.5
[M+Na-2H]- 661.18267 261.8
[M]+ 640.20745 243.6
[M]- 640.20855 243.6
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.