PubChemLite - I-galcys[c14] (l) (C23H46N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H46N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-22(30)17(24)16-32-23-21(29)20(28)19(27)18(15-26)31-23/h17-21,23,26-29H,2-16,24H2,1H3,(H,25,30)/t17-,18+,19-,20-,21+,23-/m0/s1

InChIKey

DTZCYWXAMVJOAO-UVPVTUNBSA-N

Compound name

(2R)-2-amino-N-tetradecyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanamide

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]+	479.31493	218.0
[M+Na]+	501.29687	214.8
[M-H]-	477.30037	212.9
[M+NH4]+	496.34147	221.2
[M+K]+	517.27081	210.6
[M+H-H2O]+	461.30491	209.6
[M+HCOO]-	523.30585	221.9
[M+CH3COO]-	537.32150	236.6
[M+Na-2H]-	499.28232	209.2
[M]+	478.30710	219.4
[M]-	478.30820	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.31493

218.0

[M+Na]+

501.29687

214.8

[M-H]-

477.30037

212.9

[M+NH4]+

496.34147

221.2

[M+K]+

517.27081

210.6

[M+H-H2O]+

461.30491

209.6

[M+HCOO]-

523.30585

221.9

[M+CH3COO]-

537.32150

236.6

[M+Na-2H]-

499.28232

209.2

[M]+

478.30710

219.4

[M]-

478.30820

219.4

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

I-galcys[c14] (l)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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