PubChemLite - Acetyl dipeptide-1 cetyl ester (C33H57N5O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C

InChI

InChI=1S/C33H57N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-43-32(42)29(18-17-23-36-33(34)35)38-31(41)30(37-26(2)39)25-27-19-21-28(40)22-20-27/h19-22,29-30,40H,3-18,23-25H2,1-2H3,(H,37,39)(H,38,41)(H4,34,35,36)/t29-,30-/m0/s1

InChIKey

JFHZXDZUXGBFAQ-KYJUHHDHSA-N

Compound name

hexadecyl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate

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]+	604.44328	245.9
[M+Na]+	626.42522	261.5
[M-H]-	602.42872	251.0
[M+NH4]+	621.46982	249.3
[M+K]+	642.39916	253.5
[M+H-H2O]+	586.43326	244.9
[M+HCOO]-	648.43420	239.5
[M+CH3COO]-	662.44985	277.6
[M+Na-2H]-	624.41067	234.3
[M]+	603.43545	232.9
[M]-	603.43655	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.44328

245.9

[M+Na]+

626.42522

261.5

[M-H]-

602.42872

251.0

[M+NH4]+

621.46982

249.3

[M+K]+

642.39916

253.5

[M+H-H2O]+

586.43326

244.9

[M+HCOO]-

648.43420

239.5

[M+CH3COO]-

662.44985

277.6

[M+Na-2H]-

624.41067

234.3

[M]+

603.43545

232.9

[M]-

603.43655

232.9

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

Acetyl dipeptide-1 cetyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe