CID 11967963

3'-azido-3'-deoxythymidine-.alpha.-borano-5'-diphospho-.alpha.-d-glucose

Structural Information

Molecular Formula
C16H24BN5O14P2
SMILES
[B-]P(=O)(OC[C@@H]1[C@H](C[C@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H24BN5O14P2/c1-6-3-22(16(28)19-14(6)27)10-2-7(20-21-18)9(33-10)5-32-37(17,29)36-38(30,31)35-15-13(26)12(25)11(24)8(4-23)34-15/h3,7-13,15,23-26H,2,4-5H2,1H3,(H,30,31)(H,19,27,28)/q-1/t7-,8+,9+,10-,11+,12-,13+,15+,37?/m0/s1
InChIKey
GWEZOSXUZDGZAZ-YUVCIMIBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.0888 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.09608 218.6
[M+Na]+ 606.07802 219.8
[M-H]- 582.08152 218.7
[M+NH4]+ 601.12262 220.4
[M+K]+ 622.05196 220.0
[M+H-H2O]+ 566.08606 209.3
[M+HCOO]- 628.08700 222.7
[M+CH3COO]- 642.10265 242.8
[M+Na-2H]- 604.06347 244.3
[M]+ 583.08825 228.2
[M]- 583.08935 228.2
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.