CID 146170580

2',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)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)O
InChI
InChI=1S/C30H36N15O18P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(47)19-11(59-28)2-56-65(51,52)62-20-12(60-29(18(20)48)44-8-41-14-23(32)35-5-38-26(14)44)3-57-66(53,54)63-21-16(46)10(1-55-64(49,50)61-19)58-30(21)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
KHEWXENMERNBOR-UQTMIEBXSA-N
Compound name
(1R,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[22.2.1.06,10.015,19]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 178.9
[M+Na]+ 1010.1467 184.0
[M-H]- 986.15025 171.4
[M+NH4]+ 1005.1914 179.9
[M+K]+ 1026.1207 187.3
[M+H-H2O]+ 970.15479 176.6
[M+HCOO]- 1032.1557 182.3
[M+CH3COO]- 1046.1714 186.5
[M+Na-2H]- 1008.1322 173.0
[M]+ 987.15698 186.2
[M]- 987.15808 186.2
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.