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 268.1
[M+Na]+ 1010.1467 274.6
[M+NH4]+ 1005.1914 271.7
[M+K]+ 1026.1207 278.5
[M-H]- 986.15025 268.8
[M+Na-2H]- 1008.1322 262.5
[M]+ 987.15698 270.5
[M]- 987.15808 270.5
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.