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]+ 633.18343 225.3
[M+Na]+ 655.16537 230.0
[M-H]- 631.16887 219.4
[M+NH4]+ 650.20997 227.5
[M+K]+ 671.13931 230.2
[M+H-H2O]+ 615.17341 212.4
[M+HCOO]- 677.17435 229.0
[M+CH3COO]- 691.19000 258.0
[M+Na-2H]- 653.15082 234.6
[M]+ 632.17560 255.9
[M]- 632.17670 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.