PubChemLite - Nocuolactylate c (C31H54N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CC(=O)O[C@@H](C)C(=O)OCCC(=O)N1N=C(C[C@H](O1)CCCCC)CCCCC

InChI

InChI=1S/C31H54N2O6/c1-5-8-11-12-13-14-15-16-19-22-30(35)38-26(4)31(36)37-24-23-29(34)33-32-27(20-17-9-6-2)25-28(39-33)21-18-10-7-3/h16,19,26,28H,5-15,17-18,20-25H2,1-4H3/b19-16+/t26-,28+/m0/s1

InChIKey

DPCLMFFAHQYQQZ-UQFUQSBQSA-N

Compound name

[(2S)-1-[3-[(6R)-4,6-dipentyl-5,6-dihydrooxadiazin-2-yl]-3-oxopropoxy]-1-oxopropan-2-yl] (E)-dodec-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]+	551.40548	245.7
[M+Na]+	573.38742	243.5
[M-H]-	549.39092	243.2
[M+NH4]+	568.43202	244.3
[M+K]+	589.36136	240.6
[M+H-H2O]+	533.39546	234.6
[M+HCOO]-	595.39640	249.7
[M+CH3COO]-	609.41205	254.1
[M+Na-2H]-	571.37287	236.1
[M]+	550.39765	256.1
[M]-	550.39875	256.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.40548

245.7

[M+Na]+

573.38742

243.5

[M-H]-

549.39092

243.2

[M+NH4]+

568.43202

244.3

[M+K]+

589.36136

240.6

[M+H-H2O]+

533.39546

234.6

[M+HCOO]-

595.39640

249.7

[M+CH3COO]-

609.41205

254.1

[M+Na-2H]-

571.37287

236.1

[M]+

550.39765

256.1

[M]-

550.39875

256.1

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

Nocuolactylate c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe