CID 137102568

Unii-ckp8as5w73

Structural Information

Molecular Formula
C20H22F2N10O9P2S2
SMILES
C1[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)F)OP(=S)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=S)(O1)O)F)O
InChI
InChI=1S/C20H22F2N10O9P2S2/c21-8-6-1-36-42(34,44)40-12-7(39-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-37-43(35,45)41-13(8)19(38-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,44)(H,35,45)(H2,23,25,26)(H3,24,29,30,33)/t6-,7-,8-,9+,12-,13-,18-,19-,42?,43?/m1/s1
InChIKey
YSUIQYOGTINQIN-UZFYAQMZSA-N
Compound name
2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

710.0456 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.052876 202.9
[M+Na]+ 733.034818 210.9
[M-H]- 709.038324 195.5
[M+NH4]+ 728.079423 204.5
[M+K]+ 749.008758 208.4
[M+H-H2O]+ 693.042860 195.7
[M+HCOO]- 755.043801 206.7
[M+CH3COO]- 769.059451 210.9
[M+Na-2H]- 731.020266 195.0
[M]+ 710.04505142 215.6
[M]- 710.04614858 215.6
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

patents stripe