PubChemLite - N-[10-(sodium oxycarbonyl)decyl]-n-acyl-1-amino-1-deoxylactitol (C23H45NO12)

Structural Information

Molecular Formula

SMILES

C(CCCCCNCC(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)CCCCC(=O)O

InChI

InChI=1S/C23H45NO12/c25-12-15(28)22(36-23-21(34)20(33)19(32)16(13-26)35-23)18(31)14(27)11-24-10-8-6-4-2-1-3-5-7-9-17(29)30/h14-16,18-28,31-34H,1-13H2,(H,29,30)

InChIKey

CRFNJCNQQLUADV-UHFFFAOYSA-N

Compound name

11-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoic 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]+	528.30148	228.1
[M+Na]+	550.28342	226.6
[M-H]-	526.28692	227.3
[M+NH4]+	545.32802	220.4
[M+K]+	566.25736	222.6
[M+H-H2O]+	510.29146	212.9
[M+HCOO]-	572.29240	223.5
[M+CH3COO]-	586.30805	237.2
[M+Na-2H]-	548.26887	243.8
[M]+	527.29365	217.6
[M]-	527.29475	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.30148

228.1

[M+Na]+

550.28342

226.6

[M-H]-

526.28692

227.3

[M+NH4]+

545.32802

220.4

[M+K]+

566.25736

222.6

[M+H-H2O]+

510.29146

212.9

[M+HCOO]-

572.29240

223.5

[M+CH3COO]-

586.30805

237.2

[M+Na-2H]-

548.26887

243.8

[M]+

527.29365

217.6

[M]-

527.29475

217.6

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

N-[10-(sodium oxycarbonyl)decyl]-n-acyl-1-amino-1-deoxylactitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe