CID 56843908

Methyl undecenoyl leucinate

Structural Information

Molecular Formula

C₁₈H₃₃NO₃

SMILES

CC(C)C[C@@H](C(=O)OC)NC(=O)CCCCCCCCC=C

InChI

InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1

InChIKey

ICMAWHHKHYZNDA-INIZCTEOSA-N

Compound name

methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 25
Patents: 311.24603 Da
Monoisotopic Mass: 5.3
XlogP (predicted)

Profile

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]+	312.253306	184.3
[M+Na]+	334.235248	185.8
[M-H]-	310.238754	182.7
[M+NH4]+	329.279853	198.6
[M+K]+	350.209188	184.0
[M+H-H2O]+	294.243290	177.4
[M+HCOO]-	356.244231	202.6
[M+CH3COO]-	370.259881	213.4
[M+Na-2H]-	332.220696	180.3
[M]+	311.24548142	188.8
[M]-	311.24657858	188.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe