CID 503959

Chembl3392162

Structural Information

Molecular Formula
C26H36N7O9PS
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)N)N=[N+]=[N-]
InChI
InChI=1S/C26H36N7O9PS/c1-15-13-33(25(37)30-23(15)35)21-12-19(31-32-29)20(41-21)14-40-43(38,39-9-10-44-24(36)26(2,3)4)42-17-7-5-16(6-8-17)11-18(27)22(28)34/h5-8,13,18-21H,9-12,14,27H2,1-4H3,(H2,28,34)(H,30,35,37)/t18-,19-,20+,21+,43?/m0/s1
InChIKey
IKZTZZUXEFZBAZ-UYMFWQTJSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.2033 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.21058 239.8
[M+Na]+ 676.19252 246.7
[M-H]- 652.19602 240.8
[M+NH4]+ 671.23712 244.3
[M+K]+ 692.16646 240.5
[M+H-H2O]+ 636.20056 225.5
[M+HCOO]- 698.20150 245.7
[M+CH3COO]- 712.21715 270.2
[M+Na-2H]- 674.17797 266.5
[M]+ 653.20275 275.0
[M]- 653.20385 275.0
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.