CID 171358957

Dazostinag

Structural Information

Molecular Formula
C21H22F2N8O10P2S2
SMILES
C1[C@H]2[C@@H]([C@@H]([C@H](O2)N3C=C(C4=C3N=CNC4=O)F)OP(=S)(OC[C@H]5[C@@H]([C@@H]([C@H](O5)N6C=NC7=C(N=CN=C76)N)F)OP(=O)(O1)S)O)O
InChI
InChI=1S/C21H22F2N8O10P2S2/c22-7-1-30(17-10(7)19(33)28-5-26-17)21-15-13(32)8(38-21)2-36-42(34,44)40-14-9(3-37-43(35,45)41-15)39-20(11(14)23)31-6-29-12-16(24)25-4-27-18(12)31/h1,4-6,8-9,11,13-15,20-21,32H,2-3H2,(H,34,44)(H,35,45)(H2,24,25,27)(H,26,28,33)/t8-,9-,11-,13-,14-,15-,20-,21-,42?,43?/m0/s1
InChIKey
SIIGKCBSQKWSLM-JBGPJXBJSA-N
Compound name
7-[(1S,6S,8S,9S,10S,15S,17S,18S)-8-(6-aminopurin-9-yl)-9-fluoro-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

710.03436 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.04164 200.6
[M+Na]+ 733.02358 209.0
[M-H]- 709.02708 195.1
[M+NH4]+ 728.06818 202.8
[M+K]+ 748.99752 205.9
[M+H-H2O]+ 693.03162 193.9
[M+HCOO]- 755.03256 205.0
[M+CH3COO]- 769.04821 209.3
[M+Na-2H]- 731.00903 193.3
[M]+ 710.03381 212.0
[M]- 710.03491 212.0
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.