CID 495864

Nsc671055

Structural Information

Molecular Formula
C21H32N8O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCOCCCCCCCCN=[N+]=[N-])N=[N+]=[N-]
InChI
InChI=1S/C21H32N8O6/c1-15-13-29(21(32)25-20(15)31)18-12-16(26-28-23)17(35-18)14-34-19(30)8-11-33-10-7-5-3-2-4-6-9-24-27-22/h13,16-18H,2-12,14H2,1H3,(H,25,31,32)/t16-,17+,18+/m0/s1
InChIKey
NVHHRZBEKRHAFL-RCCFBDPRSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(8-azidooctoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.24448 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.25176 219.6
[M+Na]+ 515.23370 219.8
[M-H]- 491.23720 268.0
[M+NH4]+ 510.27830 267.7
[M+K]+ 531.20764 208.0
[M+H-H2O]+ 475.24174 215.6
[M+HCOO]- 537.24268 286.8
[M+CH3COO]- 551.25833 241.8
[M+Na-2H]- 513.21915 226.5
[M]+ 492.24393 246.2
[M]- 492.24503 246.2
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.