PubChemLite - Pegaptanib (C22H44N3O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H44N3O10P/c1-31-15-17-33-21(27)24-13-9-7-11-19(25-22(28)34-18-16-32-2)20(26)23-12-8-5-4-6-10-14-35-36(3,29)30/h19H,4-18H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)

InChIKey

WLCZTRVUXYALDD-UHFFFAOYSA-N

Compound name

7-[2,6-bis(2-methoxyethoxycarbonylamino)hexanoylamino]heptoxy-methylphosphinic acid

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]+	542.28368	239.7
[M+Na]+	564.26562	247.1
[M-H]-	540.26912	244.8
[M+NH4]+	559.31022	246.5
[M+K]+	580.23956	239.8
[M+H-H2O]+	524.27366	230.7
[M+HCOO]-	586.27460	240.9
[M+CH3COO]-	600.29025	252.1
[M+Na-2H]-	562.25107	224.6
[M]+	541.27585	232.6
[M]-	541.27695	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.28368

239.7

[M+Na]+

564.26562

247.1

[M-H]-

540.26912

244.8

[M+NH4]+

559.31022

246.5

[M+K]+

580.23956

239.8

[M+H-H2O]+

524.27366

230.7

[M+HCOO]-

586.27460

240.9

[M+CH3COO]-

600.29025

252.1

[M+Na-2H]-

562.25107

224.6

[M]+

541.27585

232.6

[M]-

541.27695

232.6

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

Pegaptanib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe