PubChemLite - Oleoyl tyrosine (C27H43NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O

InChI

InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h9-10,18-21,25,29H,2-8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b10-9-/t25-/m0/s1

InChIKey

UOIBFJBJAWHQNM-JRUKXMRZSA-N

Compound name

(2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic 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]+	446.32648	218.4
[M+Na]+	468.30842	223.7
[M+NH4]+	463.35302	220.6
[M+K]+	484.28236	216.9
[M-H]-	444.31192	216.7
[M+Na-2H]-	466.29387	217.3
[M]+	445.31865	218.0
[M]-	445.31975	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.32648

218.4

[M+Na]+

468.30842

223.7

[M+NH4]+

463.35302

220.6

[M+K]+

484.28236

216.9

[M-H]-

444.31192

216.7

[M+Na-2H]-

466.29387

217.3

[M]+

445.31865

218.0

[M]-

445.31975

218.0

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

Oleoyl tyrosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe