CID 138756261

3',3',3'-c-tri-amp

Structural Information

Molecular Formula
C30H36N15O18P3
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)(O1)O)O)O
InChI
InChI=1S/C30H36N15O18P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-16(46)19-10(58-28)1-55-64(49,50)62-20-11(59-29(17(20)47)44-8-41-14-23(32)35-5-38-26(14)44)2-57-66(53,54)63-21-12(3-56-65(51,52)61-19)60-30(18(21)48)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-48H,1-3H2,(H,49,50)(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1
InChIKey
OEJXFVYXZQYNND-UQTMIEBXSA-N
Compound name
(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R)-8,17,26-tris(6-aminopurin-9-yl)-3,12,21-trihydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3lambda5,12lambda5,21lambda5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosane-9,18,27-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

987.15753 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.16481 180.6
[M+Na]+ 1010.1467 185.8
[M-H]- 986.15025 173.3
[M+NH4]+ 1005.1914 181.6
[M+K]+ 1026.1207 189.1
[M+H-H2O]+ 970.15479 178.2
[M+HCOO]- 1032.1557 184.0
[M+CH3COO]- 1046.1714 188.2
[M+Na-2H]- 1008.1322 174.8
[M]+ 987.15698 187.9
[M]- 987.15808 187.9
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.