CID 3009344

Tmed-azt-glc

Structural Information

Molecular Formula
C29H52N7O12P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCCCCCCCN(C)CCN(C)C)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C29H52N7O12P/c1-19-16-36(29(42)31-27(19)40)23-15-20(32-33-30)21(47-23)17-45-49(43,46-18-22-24(37)25(38)26(39)28(41)48-22)44-14-10-8-6-5-7-9-11-35(4)13-12-34(2)3/h16,20-26,28,37-39,41H,5-15,17-18H2,1-4H3,(H,31,40,42)/t20-,21+,22+,23+,24+,25-,26+,28?,49?/m0/s1
InChIKey
WMHLFQHDLKISKM-JWWXCRRNSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 8-[2-(dimethylamino)ethyl-methylamino]octyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.3412 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.34848 260.6
[M+Na]+ 744.33042 261.9
[M-H]- 720.33392 258.2
[M+NH4]+ 739.37502 262.2
[M+K]+ 760.30436 260.3
[M+H-H2O]+ 704.33846 248.7
[M+HCOO]- 766.33940 263.3
[M+CH3COO]- 780.35505 287.7
[M+Na-2H]- 742.31587 288.7
[M]+ 721.34065 281.6
[M]- 721.34175 281.6
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.