CID 656929

Adenosine diphospho-5-beta-ethyl-4-methylthiazole-2-carboxylic acid

Structural Information

Molecular Formula
C17H22N6O12P2S
SMILES
CC1=C(SC(=N1)C(=O)O)CCOP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/t8-,11-,12-,16-/m1/s1
InChIKey
VGXBGQACJQRWLV-LKGUXBDMSA-N
Compound name
5-[2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]-4-methyl-1,3-thiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

596.0492 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.05648 218.6
[M+Na]+ 619.03842 226.1
[M-H]- 595.04192 213.5
[M+NH4]+ 614.08302 219.6
[M+K]+ 635.01236 222.7
[M+H-H2O]+ 579.04646 203.5
[M+HCOO]- 641.04740 221.6
[M+CH3COO]- 655.06305 246.8
[M+Na-2H]- 617.02387 208.8
[M]+ 596.04865 221.2
[M]- 596.04975 221.2
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