CID 135440063

C-di-gmp

Structural Information

Molecular Formula
C20H24N10O14P2
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=C6N=C(NC7=O)N)O)OP(=O)(O1)O)O
InChI
InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
InChIKey
PKFDLKSEZWEFGL-MHARETSRSA-N
Compound name
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1401
References

4883
Patents

690.09485 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.10213 202.8
[M+Na]+ 713.08407 205.7
[M-H]- 689.08757 193.5
[M+NH4]+ 708.12867 202.0
[M+K]+ 729.05801 206.9
[M+H-H2O]+ 673.09211 194.2
[M+HCOO]- 735.09305 204.1
[M+CH3COO]- 749.10870 208.5
[M+Na-2H]- 711.06952 193.4
[M]+ 690.09430 204.1
[M]- 690.09540 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe