PubChemLite - Nocuolactylate b (C31H52Cl2N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H52Cl2N2O6/c1-4-6-14-18-26-24-27(19-15-7-5-2)41-35(34-26)29(36)22-23-39-31(38)25(3)40-30(37)21-17-13-11-9-8-10-12-16-20-28(32)33/h13,17,25,27-28H,4-12,14-16,18-24H2,1-3H3/b17-13+/t25-,27+/m0/s1

InChIKey

WQVGBSKXYMJWPC-MHJWUGSZSA-N

Compound name

[(2S)-1-[3-[(6R)-4,6-dipentyl-5,6-dihydrooxadiazin-2-yl]-3-oxopropoxy]-1-oxopropan-2-yl] (E)-12,12-dichlorododec-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]+	619.32753	250.3
[M+Na]+	641.30947	249.2
[M-H]-	617.31297	248.0
[M+NH4]+	636.35407	254.3
[M+K]+	657.28341	243.9
[M+H-H2O]+	601.31751	241.2
[M+HCOO]-	663.31845	254.8
[M+CH3COO]-	677.33410	261.0
[M+Na-2H]-	639.29492	239.5
[M]+	618.31970	263.4
[M]-	618.32080	263.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.32753

250.3

[M+Na]+

641.30947

249.2

[M-H]-

617.31297

248.0

[M+NH4]+

636.35407

254.3

[M+K]+

657.28341

243.9

[M+H-H2O]+

601.31751

241.2

[M+HCOO]-

663.31845

254.8

[M+CH3COO]-

677.33410

261.0

[M+Na-2H]-

639.29492

239.5

[M]+

618.31970

263.4

[M]-

618.32080

263.4

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

Nocuolactylate b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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