CID 452541

3'-5-metriazol-ddutp

Structural Information

Molecular Formula
C12H18N5O13P3
SMILES
CC1=CN=NN1[C@H]2C[C@@H](O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N3C=CC(=O)NC3=O
InChI
InChI=1S/C12H18N5O13P3/c1-7-5-13-15-17(7)8-4-11(16-3-2-10(18)14-12(16)19)28-9(8)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5,8-9,11H,4,6H2,1H3,(H,23,24)(H,25,26)(H,14,18,19)(H2,20,21,22)/t8-,9+,11+/m0/s1
InChIKey
PVENOZHQLMRFNS-IQJOONFLSA-N
Compound name
[[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(5-methyltriazol-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

533.0114 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.01868 196.0
[M+Na]+ 556.00062 201.1
[M-H]- 532.00412 189.9
[M+NH4]+ 551.04522 195.0
[M+K]+ 571.97456 193.7
[M+H-H2O]+ 516.00866 180.1
[M+HCOO]- 578.00960 197.8
[M+CH3COO]- 592.02525 231.5
[M+Na-2H]- 553.98607 184.4
[M]+ 533.01085 183.9
[M]- 533.01195 183.9
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

patents stripe