CID 135465430

Azt-co-nh-(ch2)2-s-co-ddi

Structural Information

Molecular Formula
C24H28N10O9S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)NCCSC(=O)OC[C@@H]3CC[C@@H](O3)N4C=NC5=C4N=CNC5=O)N=[N+]=[N-]
InChI
InChI=1S/C24H28N10O9S/c1-12-7-33(22(37)30-20(12)35)17-6-14(31-32-25)15(43-17)9-40-23(38)26-4-5-44-24(39)41-8-13-2-3-16(42-13)34-11-29-18-19(34)27-10-28-21(18)36/h7,10-11,13-17H,2-6,8-9H2,1H3,(H,26,38)(H,27,28,36)(H,30,35,37)/t13-,14-,15+,16+,17+/m0/s1
InChIKey
QRJXOQAQBAULDU-FIDHJVLJSA-N
Compound name
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonylamino]ethylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.17615 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.183426 225.3
[M+Na]+ 655.165368 230.0
[M-H]- 631.168874 219.4
[M+NH4]+ 650.209973 227.5
[M+K]+ 671.139308 230.2
[M+H-H2O]+ 615.173410 212.4
[M+HCOO]- 677.174351 229.0
[M+CH3COO]- 691.190001 258.0
[M+Na-2H]- 653.150816 234.6
[M]+ 632.17560142 255.9
[M]- 632.17669858 255.9
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.