CID 137332109

Cyclic amp-amp-gmp(3-)

Structural Information

Molecular Formula
C30H36N15O19P3
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)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/C30H36N15O19P3/c31-21-12-23(36-4-34-21)43(6-38-12)27-15(46)18-10(60-27)2-57-67(54,55)64-20-11(61-29(17(20)48)45-8-40-14-25(45)41-30(33)42-26(14)49)3-58-66(52,53)63-19-9(1-56-65(50,51)62-18)59-28(16(19)47)44-7-39-13-22(32)35-5-37-24(13)44/h4-11,15-20,27-29,46-48H,1-3H2,(H,50,51)(H,52,53)(H,54,55)(H2,31,34,36)(H2,32,35,37)(H3,33,41,42,49)/t9-,10-,11-,15-,16-,17-,18-,19-,20-,27-,28-,29-/m1/s1
InChIKey
OCQIWYNXZJSERX-ZQWUJQRXSA-N
Compound name
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R)-17,26-bis(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-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]heptacosan-8-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1003.15247 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.1597 269.5
[M+Na]+ 1026.1417 275.9
[M+NH4]+ 1021.1863 273.1
[M+K]+ 1042.1156 279.7
[M-H]- 1002.1452 270.2
[M+Na-2H]- 1024.1271 264.6
[M]+ 1003.1519 272.0
[M]- 1003.1530 272.0
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.