Sphingomap id: 6 (C16H29NO13)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H](CO)NC=O)CO)O)O)O)O

InChI

InChI=1S/C16H29NO13/c18-1-6(17-5-21)4-27-15-13(26)11(24)14(8(3-20)29-15)30-16-12(25)10(23)9(22)7(2-19)28-16/h5-16,18-20,22-26H,1-4H2,(H,17,21)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-/m1/s1

InChIKey

YNOKJLCYRWONAO-MDDCLWGMSA-N

Compound name

N-[(2R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypropan-2-yl]formamide

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]+	444.171156	195.6
[M+Na]+	466.153098	195.3
[M-H]-	442.156604	192.0
[M+NH4]+	461.197703	196.0
[M+K]+	482.127038	197.6
[M+H-H2O]+	426.161140	187.6
[M+HCOO]-	488.162081	198.7
[M+CH3COO]-	502.177731	222.8
[M+Na-2H]-	464.138546	227.8
[M]+	443.16333142	194.3
[M]-	443.16442858	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.171156

195.6

[M+Na]+

466.153098

195.3

[M-H]-

442.156604

192.0

[M+NH4]+

461.197703

196.0

[M+K]+

482.127038

197.6

[M+H-H2O]+

426.161140

187.6

[M+HCOO]-

488.162081

198.7

[M+CH3COO]-

502.177731

222.8

[M+Na-2H]-

464.138546

227.8

[M]+

443.16333142

194.3

[M]-

443.16442858

194.3

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

Sphingomap id: 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe