PubChemLite - Schembl14367296 (C22H29N6O8P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC3=C(N=C(N=C32)N)N)(C)O)O)OC4=CC=CC=C4

InChI

InChI=1S/C22H29N6O8P/c1-12(19(30)33-3)27-37(32,36-13-7-5-4-6-8-13)34-11-15-16(29)22(2,31)20(35-15)28-10-9-14-17(23)25-21(24)26-18(14)28/h4-10,12,15-16,20,29,31H,11H2,1-3H3,(H,27,32)(H4,23,24,25,26)/t12-,15+,16+,20+,22+,37?/m0/s1

InChIKey

CEEWGESQVNCCKG-GGIALLNTSA-N

Compound name

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-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]+	537.18575	215.5
[M+Na]+	559.16769	218.3
[M-H]-	535.17119	220.1
[M+NH4]+	554.21229	219.0
[M+K]+	575.14163	219.8
[M+H-H2O]+	519.17573	204.9
[M+HCOO]-	581.17667	234.6
[M+CH3COO]-	595.19232	250.8
[M+Na-2H]-	557.15314	224.2
[M]+	536.17792	219.0
[M]-	536.17902	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.18575

215.5

[M+Na]+

559.16769

218.3

[M-H]-

535.17119

220.1

[M+NH4]+

554.21229

219.0

[M+K]+

575.14163

219.8

[M+H-H2O]+

519.17573

204.9

[M+HCOO]-

581.17667

234.6

[M+CH3COO]-

595.19232

250.8

[M+Na-2H]-

557.15314

224.2

[M]+

536.17792

219.0

[M]-

536.17902

219.0

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

Schembl14367296

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe