CID 135563794

Cyclic tetraadenylate

Structural Information

Molecular Formula
C40H48N20O24P4
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)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)O)O)O)O
InChI
InChI=1S/C40H48N20O24P4/c41-29-17-33(49-5-45-29)57(9-53-17)37-21(61)25-13(77-37)1-73-85(65,66)82-26-14(78-38(22(26)62)58-10-54-18-30(42)46-6-50-34(18)58)2-75-87(69,70)84-28-16(80-40(24(28)64)60-12-56-20-32(44)48-8-52-36(20)60)4-76-88(71,72)83-27-15(3-74-86(67,68)81-25)79-39(23(27)63)59-11-55-19-31(43)47-7-51-35(19)59/h5-16,21-28,37-40,61-64H,1-4H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1
InChIKey
MIALYWQLJTUJBG-HKIDEBSPSA-N
Compound name
(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R)-8,17,26,35-tetrakis(6-aminopurin-9-yl)-3,12,21,30-tetrahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3lambda5,12lambda5,21lambda5,30lambda5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontane-9,18,27,36-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1316.2101 Da
Monoisotopic Mass

-10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1317.2174 162.4
[M+Na]+ 1339.1993 169.9
[M-H]- 1315.2028 158.4
[M+NH4]+ 1334.2439 165.3
[M+K]+ 1355.1733 172.7
[M+H-H2O]+ 1299.2074 165.4
[M+HCOO]- 1361.2083 167.9
[M+CH3COO]- 1375.2240 172.0
[M+Na-2H]- 1337.1848 166.5
[M]+ 1316.2096 173.6
[M]- 1316.2106 173.6
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.