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

0
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

No patent data available for this compound.