PubChemLite - Palmitoyl dipeptide-7 (C26H51N3O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)O

InChI

InChI=1S/C26H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(31)28-22(18-16-17-20-27)25(32)29-24(21(2)30)26(33)34/h21-22,24,30H,3-20,27H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t21-,22+,24+/m1/s1

InChIKey

FGSPQNZCLMWQAS-GPXNEJASSA-N

Compound name

(2S,3R)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoic 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]+	486.39015	231.5
[M+Na]+	508.37209	241.3
[M-H]-	484.37559	231.8
[M+NH4]+	503.41669	232.4
[M+K]+	524.34603	237.0
[M+H-H2O]+	468.38013	229.5
[M+HCOO]-	530.38107	222.1
[M+CH3COO]-	544.39672	247.7
[M+Na-2H]-	506.35754	219.3
[M]+	485.38232	221.7
[M]-	485.38342	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.39015

231.5

[M+Na]+

508.37209

241.3

[M-H]-

484.37559

231.8

[M+NH4]+

503.41669

232.4

[M+K]+

524.34603

237.0

[M+H-H2O]+

468.38013

229.5

[M+HCOO]-

530.38107

222.1

[M+CH3COO]-

544.39672

247.7

[M+Na-2H]-

506.35754

219.3

[M]+

485.38232

221.7

[M]-

485.38342

221.7

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

Palmitoyl dipeptide-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe