PubChemLite - N-hexadecylamino-1-deoxylactitol (C28H57NO10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCNCC(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O

InChI

InChI=1S/C28H57NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(32)23(34)27(21(33)18-30)39-28-26(37)25(36)24(35)22(19-31)38-28/h20-37H,2-19H2,1H3

InChIKey

ULRBRPVVIMJPIV-UHFFFAOYSA-N

Compound name

6-(hexadecylamino)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol

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]+	568.40553	244.1
[M+Na]+	590.38747	243.0
[M-H]-	566.39097	239.1
[M+NH4]+	585.43207	235.5
[M+K]+	606.36141	240.8
[M+H-H2O]+	550.39551	239.6
[M+HCOO]-	612.39645	240.9
[M+CH3COO]-	626.41210	247.1
[M+Na-2H]-	588.37292	224.2
[M]+	567.39770	234.2
[M]-	567.39880	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.40553

244.1

[M+Na]+

590.38747

243.0

[M-H]-

566.39097

239.1

[M+NH4]+

585.43207

235.5

[M+K]+

606.36141

240.8

[M+H-H2O]+

550.39551

239.6

[M+HCOO]-

612.39645

240.9

[M+CH3COO]-

626.41210

247.1

[M+Na-2H]-

588.37292

224.2

[M]+

567.39770

234.2

[M]-

567.39880

234.2

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

N-hexadecylamino-1-deoxylactitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe