PubChemLite - Nocuolactylate a (C31H53ClN2O6)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H]1CC(=NN(O1)C(=O)CCOC(=O)[C@H](C)OC(=O)C/C=C/CCCCCCCCCl)CCCCC

InChI

InChI=1S/C31H53ClN2O6/c1-4-6-15-19-27-25-28(20-16-7-5-2)40-34(33-27)29(35)22-24-38-31(37)26(3)39-30(36)21-17-13-11-9-8-10-12-14-18-23-32/h13,17,26,28H,4-12,14-16,18-25H2,1-3H3/b17-13+/t26-,28+/m0/s1

InChIKey

ABZLAAWMNHBHEK-GCYRPIBMSA-N

Compound name

[(2S)-1-[3-[(6R)-4,6-dipentyl-5,6-dihydrooxadiazin-2-yl]-3-oxopropoxy]-1-oxopropan-2-yl] (E)-12-chlorododec-3-enoate

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]+	585.36648	249.3
[M+Na]+	607.34842	247.9
[M-H]-	583.35192	247.0
[M+NH4]+	602.39302	249.1
[M+K]+	623.32236	243.2
[M+H-H2O]+	567.35646	239.0
[M+HCOO]-	629.35740	254.0
[M+CH3COO]-	643.37305	257.2
[M+Na-2H]-	605.33387	239.7
[M]+	584.35865	261.9
[M]-	584.35975	261.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.36648

249.3

[M+Na]+

607.34842

247.9

[M-H]-

583.35192

247.0

[M+NH4]+

602.39302

249.1

[M+K]+

623.32236

243.2

[M+H-H2O]+

567.35646

239.0

[M+HCOO]-

629.35740

254.0

[M+CH3COO]-

643.37305

257.2

[M+Na-2H]-

605.33387

239.7

[M]+

584.35865

261.9

[M]-

584.35975

261.9

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

Nocuolactylate a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe