PubChemLite - Pimelautide (C29H52N6O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NC(CCCC(C(=O)N)NC(=O)CN)C(=O)O)C(=O)O

InChI

InChI=1S/C29H52N6O9/c1-3-4-5-6-7-8-9-10-11-15-23(36)32-19(2)27(40)35-22(29(43)44)16-17-24(37)34-21(28(41)42)14-12-13-20(26(31)39)33-25(38)18-30/h19-22H,3-18,30H2,1-2H3,(H2,31,39)(H,32,36)(H,33,38)(H,34,37)(H,35,40)(H,41,42)(H,43,44)/t19-,20?,21?,22+/m0/s1

InChIKey

BGGBQBAMDUCKFN-ZGJBTBESSA-N

Compound name

7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic 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]+	629.38688	230.0
[M+Na]+	651.36882	244.0
[M-H]-	627.37232	245.9
[M+NH4]+	646.41342	238.3
[M+K]+	667.34276	239.3
[M+H-H2O]+	611.37686	228.1
[M+HCOO]-	673.37780	205.1
[M+CH3COO]-	687.39345	280.9
[M+Na-2H]-	649.35427	221.5
[M]+	628.37905	215.1
[M]-	628.38015	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.38688

230.0

[M+Na]+

651.36882

244.0

[M-H]-

627.37232

245.9

[M+NH4]+

646.41342

238.3

[M+K]+

667.34276

239.3

[M+H-H2O]+

611.37686

228.1

[M+HCOO]-

673.37780

205.1

[M+CH3COO]-

687.39345

280.9

[M+Na-2H]-

649.35427

221.5

[M]+

628.37905

215.1

[M]-

628.38015

215.1

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

Pimelautide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe