CID 135508742

Dapsrg2'ome

Structural Information

Molecular Formula
C21H27N10O9PS
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC6=C(N=CN=C65)N)O
InChI
InChI=1S/C21H27N10O9PS/c1-36-15-14(33)10(39-20(15)31-7-27-13-18(31)28-21(23)29-19(13)34)4-37-41(35,42)40-8-2-11(38-9(8)3-32)30-6-26-12-16(22)24-5-25-17(12)30/h5-11,14-15,20,32-33H,2-4H2,1H3,(H,35,42)(H2,22,24,25)(H3,23,28,29,34)/t8-,9+,10+,11+,14+,15+,20+,41?/m0/s1
InChIKey
HVXBTQGAHANLRF-QGCVIKABSA-N
Compound name
2-amino-9-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.1421 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.14938 223.1
[M+Na]+ 649.13132 230.4
[M-H]- 625.13482 213.0
[M+NH4]+ 644.17592 223.4
[M+K]+ 665.10526 230.5
[M+H-H2O]+ 609.13936 209.4
[M+HCOO]- 671.14030 225.1
[M+CH3COO]- 685.15595 229.0
[M+Na-2H]- 647.11677 208.8
[M]+ 626.14155 232.6
[M]- 626.14265 232.6
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.