CID 6479039

N-anilino-o-(s-pivaloyl-2-thioethyl)-(3'-azido-3'-deoxythymidin-5'-yl), phosphate

Structural Information

Molecular Formula
C26H33N6O8PS
SMILES
CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC3=CC=CC=C3)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C26H33N6O8PS/c1-18-16-32(25(36)31(23(18)34)11-8-12-33)22-15-20(28-30-27)21(40-22)17-39-41(37,29-19-9-6-5-7-10-19)38-13-14-42-24(35)26(2,3)4/h5-12,16,20-22H,13-15,17H2,1-4H3,(H,29,37)/b11-8+/t20-,21+,22+,41?/m0/s1
InChIKey
MEJYWXGHISUEFE-DGAOMSFTSA-N
Compound name
S-[2-[anilino-[[(2S,3S,5R)-3-azido-5-[5-methyl-2,4-dioxo-3-[(E)-3-oxoprop-1-enyl]pyrimidin-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

620.1818 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.18908 241.8
[M+Na]+ 643.17102 242.0
[M-H]- 619.17452 250.6
[M+NH4]+ 638.21562 241.2
[M+K]+ 659.14496 235.3
[M+H-H2O]+ 603.17906 232.6
[M+HCOO]- 665.18000 263.4
[M+CH3COO]- 679.19565 263.0
[M+Na-2H]- 641.15647 246.0
[M]+ 620.18125 246.4
[M]- 620.18235 246.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.