CID 466056

Tbusate-aztmp

Structural Information

Molecular Formula
C17H26N5O8PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C17H26N5O8PS/c1-10-8-22(16(25)19-14(10)23)13-7-11(20-21-18)12(30-13)9-29-31(26,27)28-5-6-32-15(24)17(2,3)4/h8,11-13H,5-7,9H2,1-4H3,(H,26,27)(H,19,23,25)/t11-,12+,13+/m0/s1
InChIKey
QZHWKSSHKHBHOE-YNEHKIRRSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.12396 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.13124 206.5
[M+Na]+ 514.11318 208.9
[M-H]- 490.11668 210.4
[M+NH4]+ 509.15778 210.9
[M+K]+ 530.08712 203.2
[M+H-H2O]+ 474.12122 200.3
[M+HCOO]- 536.12216 226.0
[M+CH3COO]- 550.13781 232.1
[M+Na-2H]- 512.09863 211.3
[M]+ 491.12341 209.6
[M]- 491.12451 209.6
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.