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 183.3
[M+Na]+ 1026.1417 188.4
[M-H]- 1002.1452 176.2
[M+NH4]+ 1021.1863 184.3
[M+K]+ 1042.1156 191.7
[M+H-H2O]+ 986.14973 181.2
[M+HCOO]- 1048.1507 186.6
[M+CH3COO]- 1062.1663 190.8
[M+Na-2H]- 1024.1271 177.8
[M]+ 1003.1519 190.3
[M]- 1003.1530 190.3
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.