N-(2-hydroxyhexanoyl)-beta-d-galactosylsphinganine (C30H59NO9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C(CCCC)O)O

InChI

InChI=1S/C30H59NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h22-28,30,32-37H,3-21H2,1-2H3,(H,31,38)/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1

InChIKey

BJZNHNFMFBYHQS-RGKFGAROSA-N

Compound name

2-hydroxy-N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexanamide

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]+	578.426276	246.9
[M+Na]+	600.408218	248.7
[M-H]-	576.411724	242.4
[M+NH4]+	595.452823	242.5
[M+K]+	616.382158	246.7
[M+H-H2O]+	560.416260	244.6
[M+HCOO]-	622.417201	247.4
[M+CH3COO]-	636.432851	252.8
[M+Na-2H]-	598.393666	228.6
[M]+	577.41845142	239.2
[M]-	577.41954858	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.426276

246.9

[M+Na]+

600.408218

248.7

[M-H]-

576.411724

242.4

[M+NH4]+

595.452823

242.5

[M+K]+

616.382158

246.7

[M+H-H2O]+

560.416260

244.6

[M+HCOO]-

622.417201

247.4

[M+CH3COO]-

636.432851

252.8

[M+Na-2H]-

598.393666

228.6

[M]+

577.41845142

239.2

[M]-

577.41954858

239.2

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

N-(2-hydroxyhexanoyl)-beta-d-galactosylsphinganine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe