Myristoyl tripeptide-1 (C29H52N6O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=C)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)O

InChI

InChI=1S/C29H52N6O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(2)32-21-27(36)34-26(19-24-20-31-22-33-24)28(37)35-25(29(38)39)17-14-15-18-30/h20,22,25-26,32H,2-19,21,30H2,1H3,(H,31,33)(H,34,36)(H,35,37)(H,38,39)/t25-,26-/m0/s1

InChIKey

VPKUVDNRBJTWBL-UIOOFZCWSA-N

Compound name

(2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(pentadec-1-en-2-ylamino)acetyl]amino]propanoyl]amino]hexanoic 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]+	549.412276	239.4
[M+Na]+	571.394218	232.6
[M-H]-	547.397724	234.2
[M+NH4]+	566.438823	238.0
[M+K]+	587.368158	229.1
[M+H-H2O]+	531.402260	227.9
[M+HCOO]-	593.403201	229.7
[M+CH3COO]-	607.418851	259.7
[M+Na-2H]-	569.379666	229.9
[M]+	548.40445142	239.2
[M]-	548.40554858	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.412276

239.4

[M+Na]+

571.394218

232.6

[M-H]-

547.397724

234.2

[M+NH4]+

566.438823

238.0

[M+K]+

587.368158

229.1

[M+H-H2O]+

531.402260

227.9

[M+HCOO]-

593.403201

229.7

[M+CH3COO]-

607.418851

259.7

[M+Na-2H]-

569.379666

229.9

[M]+

548.40445142

239.2

[M]-

548.40554858

239.2

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

Myristoyl tripeptide-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe