PubChemLite - Schembl23256790 (C31H34N5O8P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C1N=CN=C2N(C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4)OCP5(=O)OCC(CO5)CC(=O)OC(C)C

InChI

InChI=1S/C31H34N5O8P/c1-21(2)44-26(37)14-23-16-42-45(40,43-17-23)20-41-22(3)15-35-19-34-27-28(35)32-18-33-29(27)36(30(38)24-10-6-4-7-11-24)31(39)25-12-8-5-9-13-25/h4-13,18-19,21-23H,14-17,20H2,1-3H3/t22-,23?,45?/m1/s1

InChIKey

LBDASLYOLSEKCO-KJCDCTBMSA-N

Compound name

propan-2-yl 2-[2-[[(2R)-1-[6-(dibenzoylamino)purin-9-yl]propan-2-yl]oxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]acetate

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]+	636.22178	241.5
[M+Na]+	658.20372	240.8
[M-H]-	634.20722	250.2
[M+NH4]+	653.24832	237.1
[M+K]+	674.17766	243.5
[M+H-H2O]+	618.21176	225.4
[M+HCOO]-	680.21270	255.5
[M+CH3COO]-	694.22835	267.5
[M+Na-2H]-	656.18917	236.0
[M]+	635.21395	246.9
[M]-	635.21505	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.22178

241.5

[M+Na]+

658.20372

240.8

[M-H]-

634.20722

250.2

[M+NH4]+

653.24832

237.1

[M+K]+

674.17766

243.5

[M+H-H2O]+

618.21176

225.4

[M+HCOO]-

680.21270

255.5

[M+CH3COO]-

694.22835

267.5

[M+Na-2H]-

656.18917

236.0

[M]+

635.21395

246.9

[M]-

635.21505

246.9

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

Schembl23256790

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe