PubChemLite - Al-611 (C25H33F2N6O8P)

Structural Information

Molecular Formula

SMILES

CCOC1=NC(=NC2=C1N=CN2[C@H]3[C@]([C@@H]([C@](O3)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)OC4=CC=CC=C4)F)O)(C)F)N

InChI

InChI=1S/C25H33F2N6O8P/c1-6-37-19-17-18(30-23(28)31-19)33(13-29-17)22-24(5,26)21(35)25(27,40-22)12-38-42(36,41-16-10-8-7-9-11-16)32-15(4)20(34)39-14(2)3/h7-11,13-15,21-22,35H,6,12H2,1-5H3,(H,32,36)(H2,28,30,31)/t15-,21-,22+,24+,25+,42?/m0/s1

InChIKey

ZPUNZSJZZGWNSN-UNWTUYFGSA-N

Compound name

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

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]+	615.21382	230.3
[M+Na]+	637.19576	234.0
[M-H]-	613.19926	232.8
[M+NH4]+	632.24036	232.5
[M+K]+	653.16970	235.7
[M+H-H2O]+	597.20380	218.2
[M+HCOO]-	659.20474	245.3
[M+CH3COO]-	673.22039	263.3
[M+Na-2H]-	635.18121	227.9
[M]+	614.20599	236.6
[M]-	614.20709	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.21382

230.3

[M+Na]+

637.19576

234.0

[M-H]-

613.19926

232.8

[M+NH4]+

632.24036

232.5

[M+K]+

653.16970

235.7

[M+H-H2O]+

597.20380

218.2

[M+HCOO]-

659.20474

245.3

[M+CH3COO]-

673.22039

263.3

[M+Na-2H]-

635.18121

227.9

[M]+

614.20599

236.6

[M]-

614.20709

236.6

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

Al-611

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe