CID 135390763

Unii-nv32768l81

Structural Information

Molecular Formula
C20H24N10O10P2S2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=S)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=S)(O1)O)O)O
InChI
InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-,41?,42?/m1/s1
InChIKey
IZJJFUQKKZFVLH-ZILBRCNQSA-N
Compound name
(1R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

240
Patents

690.0593 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.06658 200.3
[M+Na]+ 713.04852 207.8
[M-H]- 689.05202 192.4
[M+NH4]+ 708.09312 201.7
[M+K]+ 729.02246 206.5
[M+H-H2O]+ 673.05656 192.9
[M+HCOO]- 735.05750 203.8
[M+CH3COO]- 749.07315 208.1
[M+Na-2H]- 711.03397 191.8
[M]+ 690.05875 212.1
[M]- 690.05985 212.1
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