CID 11158091

C-di-amp

Structural Information

Molecular Formula
C20H24N10O12P2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O
InChI
InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey
PDXMFTWFFKBFIN-XPWFQUROSA-N
Compound name
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

199
References

3114
Patents

658.10504 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.11232 200.2
[M+Na]+ 681.09426 203.4
[M-H]- 657.09776 190.6
[M+NH4]+ 676.13886 199.4
[M+K]+ 697.06820 204.2
[M+H-H2O]+ 641.10230 190.7
[M+HCOO]- 703.10324 201.6
[M+CH3COO]- 717.11889 206.0
[M+Na-2H]- 679.07971 190.2
[M]+ 658.10449 202.1
[M]- 658.10559 202.1
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