PubChemLite - Pegnivacogin (C20H40N3O11P)

Structural Information

Molecular Formula

SMILES

COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O)NC(=O)OCCOC

InChI

InChI=1S/C20H40N3O11P/c1-30-13-15-32-19(25)22-11-7-5-9-17(23-20(26)33-16-14-31-2)18(24)21-10-6-3-4-8-12-34-35(27,28)29/h17H,3-16H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H2,27,28,29)

InChIKey

QGVYYLZOAMMKAH-UHFFFAOYSA-N

Compound name

2-methoxyethyl N-[6-(2-methoxyethoxycarbonylamino)-1-oxo-1-(6-phosphonooxyhexylamino)hexan-2-yl]carbamate

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]+	530.24733	234.2
[M+Na]+	552.22927	240.4
[M-H]-	528.23277	240.1
[M+NH4]+	547.27387	239.5
[M+K]+	568.20321	232.2
[M+H-H2O]+	512.23731	224.4
[M+HCOO]-	574.23825	234.4
[M+CH3COO]-	588.25390	246.6
[M+Na-2H]-	550.21472	218.9
[M]+	529.23950	226.3
[M]-	529.24060	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.24733

234.2

[M+Na]+

552.22927

240.4

[M-H]-

528.23277

240.1

[M+NH4]+

547.27387

239.5

[M+K]+

568.20321

232.2

[M+H-H2O]+

512.23731

224.4

[M+HCOO]-

574.23825

234.4

[M+CH3COO]-

588.25390

246.6

[M+Na-2H]-

550.21472

218.9

[M]+

529.23950

226.3

[M]-

529.24060

226.3

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

Pegnivacogin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe