CID 138388126

Enolpyruvoyl-2-diphospho-5'-guanosine

Structural Information

Molecular Formula
C13H17N5O13P2
SMILES
C=C(C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O
InChI
InChI=1S/C13H17N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3,5,7-8,11,19-20H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/t5-,7-,8-,11-/m1/s1
InChIKey
HEEGRWSFVXWVAQ-IOSLPCCCSA-N
Compound name
2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

513.0298 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.03708 198.1
[M+Na]+ 536.01902 201.3
[M-H]- 512.02252 192.7
[M+NH4]+ 531.06362 197.6
[M+K]+ 551.99296 198.4
[M+H-H2O]+ 496.02706 182.9
[M+HCOO]- 558.02800 200.2
[M+CH3COO]- 572.04365 233.0
[M+Na-2H]- 534.00447 194.6
[M]+ 513.02925 195.0
[M]- 513.03035 195.0
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.