PubChemLite - Schembl23256803 (C21H32N5O7P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1COP(=O)(OC1)CO[C@H](C)CN2C=NC3=C(N=CN=C32)NC(=O)CC(C)C

InChI

InChI=1S/C21H32N5O7P/c1-5-30-18(28)7-16-9-32-34(29,33-10-16)13-31-15(4)8-26-12-24-19-20(22-11-23-21(19)26)25-17(27)6-14(2)3/h11-12,14-16H,5-10,13H2,1-4H3,(H,22,23,25,27)/t15-,16?,34?/m1/s1

InChIKey

OWNOOBGBOKDYHY-RXZXFFPVSA-N

Compound name

ethyl 2-[2-[[(2R)-1-[6-(3-methylbutanoylamino)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]+	498.21123	216.3
[M+Na]+	520.19317	218.9
[M-H]-	496.19667	218.0
[M+NH4]+	515.23777	219.0
[M+K]+	536.16711	220.6
[M+H-H2O]+	480.20121	203.4
[M+HCOO]-	542.20215	232.1
[M+CH3COO]-	556.21780	242.3
[M+Na-2H]-	518.17862	212.5
[M]+	497.20340	223.7
[M]-	497.20450	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.21123

216.3

[M+Na]+

520.19317

218.9

[M-H]-

496.19667

218.0

[M+NH4]+

515.23777

219.0

[M+K]+

536.16711

220.6

[M+H-H2O]+

480.20121

203.4

[M+HCOO]-

542.20215

232.1

[M+CH3COO]-

556.21780

242.3

[M+Na-2H]-

518.17862

212.5

[M]+

497.20340

223.7

[M]-

497.20450

223.7

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

Schembl23256803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe