CID 464608

Di[3'-n3-dt]-5',5''-(ph)mp

Structural Information

Molecular Formula
C26H29N10O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])OC5=CC=CC=C5)N=[N+]=[N-]
InChI
InChI=1S/C26H29N10O10P/c1-14-10-35(25(39)29-23(14)37)21-8-17(31-33-27)19(44-21)12-42-47(41,46-16-6-4-3-5-7-16)43-13-20-18(32-34-28)9-22(45-20)36-11-15(2)24(38)30-26(36)40/h3-7,10-11,17-22H,8-9,12-13H2,1-2H3,(H,29,37,39)(H,30,38,40)/t17-,18-,19+,20+,21+,22+/m0/s1
InChIKey
XLZZZFJORVHEPM-IUVRRTPNSA-N
Compound name
bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] phenyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.1806 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.18788 235.0
[M+Na]+ 695.16982 240.2
[M-H]- 671.17332 234.2
[M+NH4]+ 690.21442 239.2
[M+K]+ 711.14376 239.5
[M+H-H2O]+ 655.17786 223.9
[M+HCOO]- 717.17880 240.7
[M+CH3COO]- 731.19445 268.5
[M+Na-2H]- 693.15527 262.0
[M]+ 672.18005 273.4
[M]- 672.18115 273.4
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.