Epsilon-adp (C12H15N5O10P2)

Structural Information

Molecular Formula

SMILES

C1=CN2C=NC3=C(C2=N1)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C12H15N5O10P2/c18-8-6(3-25-29(23,24)27-28(20,21)22)26-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1

InChIKey

OWCTWNCXGDVJGX-WOUKDFQISA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl phosphono hydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	452.036696	190.5
[M+Na]+	474.018638	195.2
[M-H]-	450.022144	187.9
[M+NH4]+	469.063243	195.0
[M+K]+	489.992578	198.1
[M+H-H2O]+	434.026680	180.4
[M+HCOO]-	496.027621	209.1
[M+CH3COO]-	510.043271	218.0
[M+Na-2H]-	472.004086	190.5
[M]+	451.02887142	195.2
[M]-	451.02996858	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.036696

190.5

[M+Na]+

474.018638

195.2

[M-H]-

450.022144

187.9

[M+NH4]+

469.063243

195.0

[M+K]+

489.992578

198.1

[M+H-H2O]+

434.026680

180.4

[M+HCOO]-

496.027621

209.1

[M+CH3COO]-

510.043271

218.0

[M+Na-2H]-

472.004086

190.5

[M]+

451.02887142

195.2

[M]-

451.02996858

195.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Epsilon-adp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe