PubChemLite - Albenatide (C26H47N7O9S)

Structural Information

Molecular Formula

SMILES

C1C(C(=O)N(C1=O)CCC(=O)NCCOCCOCC(=O)NCCCCNCCCC[C@@H](C(=O)N)N)SC[C@@H](C(=O)O)N

InChI

InChI=1S/C26H47N7O9S/c27-18(24(29)37)5-1-2-7-30-8-3-4-9-31-22(35)16-42-14-13-41-12-10-32-21(34)6-11-33-23(36)15-20(25(33)38)43-17-19(28)26(39)40/h18-20,30H,1-17,27-28H2,(H2,29,37)(H,31,35)(H,32,34)(H,39,40)/t18-,19-,20?/m0/s1

InChIKey

MSFZPBXAGPYVFD-NFBCFJMWSA-N

Compound name

(2R)-2-amino-3-[1-[3-[2-[2-[2-[4-[[(5S)-5,6-diamino-6-oxohexyl]amino]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic 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]+	634.32288	240.2
[M+Na]+	656.30482	254.4
[M-H]-	632.30832	249.0
[M+NH4]+	651.34942	242.8
[M+K]+	672.27876	244.0
[M+H-H2O]+	616.31286	237.5
[M+HCOO]-	678.31380	231.3
[M+CH3COO]-	692.32945	278.7
[M+Na-2H]-	654.29027	271.4
[M]+	633.31505	225.9
[M]-	633.31615	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.32288

240.2

[M+Na]+

656.30482

254.4

[M-H]-

632.30832

249.0

[M+NH4]+

651.34942

242.8

[M+K]+

672.27876

244.0

[M+H-H2O]+

616.31286

237.5

[M+HCOO]-

678.31380

231.3

[M+CH3COO]-

692.32945

278.7

[M+Na-2H]-

654.29027

271.4

[M]+

633.31505

225.9

[M]-

633.31615

225.9

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

Albenatide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe