PubChemLite - 8cqo07490i (C22H40N7O9P)

Structural Information

Molecular Formula

SMILES

CN(C)P(=O)(N1CCN(CC1)C(=O)OCCOCCOCCO)OC[C@@H]2CNC[C@@H](O2)N3C=CC(=NC3=O)N

InChI

InChI=1S/C22H40N7O9P/c1-26(2)39(33,37-17-18-15-24-16-20(38-18)29-4-3-19(23)25-21(29)31)28-7-5-27(6-8-28)22(32)36-14-13-35-12-11-34-10-9-30/h3-4,18,20,24,30H,5-17H2,1-2H3,(H2,23,25,31)/t18-,20+,39?/m0/s1

InChIKey

KTQVJPYTGHFWJB-HCCSCLAOSA-N

Compound name

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate

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]+	578.26978	227.9
[M+Na]+	600.25172	224.6
[M-H]-	576.25522	226.8
[M+NH4]+	595.29632	220.7
[M+K]+	616.22566	225.8
[M+H-H2O]+	560.25976	212.3
[M+HCOO]-	622.26070	237.8
[M+CH3COO]-	636.27635	256.4
[M+Na-2H]-	598.23717	224.5
[M]+	577.26195	227.8
[M]-	577.26305	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.26978

227.9

[M+Na]+

600.25172

224.6

[M-H]-

576.25522

226.8

[M+NH4]+

595.29632

220.7

[M+K]+

616.22566

225.8

[M+H-H2O]+

560.25976

212.3

[M+HCOO]-

622.26070

237.8

[M+CH3COO]-

636.27635

256.4

[M+Na-2H]-

598.23717

224.5

[M]+

577.26195

227.8

[M]-

577.26305

227.8

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

8cqo07490i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe