PubChemLite - I-gal(nhac)ser[c14] (l) (C25H49N3O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCNC(=O)[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)N

InChI

InChI=1S/C25H49N3O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-24(33)19(26)17-34-25-21(28-18(2)30)23(32)22(31)20(16-29)35-25/h19-23,25,29,31-32H,3-17,26H2,1-2H3,(H,27,33)(H,28,30)/t19-,20+,21+,22-,23+,25+/m0/s1

InChIKey

DFHXMKOUFQSPCS-SYQKRSDNSA-N

Compound name

(2S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-amino-N-tetradecylpropanamide

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]+	504.36434	228.4
[M+Na]+	526.34628	224.6
[M-H]-	502.34978	224.9
[M+NH4]+	521.39088	231.4
[M+K]+	542.32022	223.3
[M+H-H2O]+	486.35432	219.0
[M+HCOO]-	548.35526	240.4
[M+CH3COO]-	562.37091	248.8
[M+Na-2H]-	524.33173	219.7
[M]+	503.35651	229.6
[M]-	503.35761	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.36434

228.4

[M+Na]+

526.34628

224.6

[M-H]-

502.34978

224.9

[M+NH4]+

521.39088

231.4

[M+K]+

542.32022

223.3

[M+H-H2O]+

486.35432

219.0

[M+HCOO]-

548.35526

240.4

[M+CH3COO]-

562.37091

248.8

[M+Na-2H]-

524.33173

219.7

[M]+

503.35651

229.6

[M]-

503.35761

229.6

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

I-gal(nhac)ser[c14] (l)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe