58569-76-9 (C15H26N2O10)

Structural Information

Molecular Formula

SMILES

CCCC(C)(COC(=O)N)COC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

InChI

InChI=1S/C15H26N2O10/c1-3-4-15(2,5-25-13(16)23)6-26-14(24)17-11-9(20)7(18)8(19)10(27-11)12(21)22/h7-11,18-20H,3-6H2,1-2H3,(H2,16,23)(H,17,24)(H,21,22)/t7-,8-,9+,10-,11+,15?/m0/s1

InChIKey

JJNJNGDGGZSOLF-DQYDNALCSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[2-(carbamoyloxymethyl)-2-methylpentoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	395.166026	185.2
[M+Na]+	417.147968	186.2
[M-H]-	393.151474	182.5
[M+NH4]+	412.192573	191.1
[M+K]+	433.121908	188.1
[M+H-H2O]+	377.156010	178.4
[M+HCOO]-	439.156951	195.7
[M+CH3COO]-	453.172601	218.8
[M+Na-2H]-	415.133416	182.7
[M]+	394.15820142	185.0
[M]-	394.15929858	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.166026

185.2

[M+Na]+

417.147968

186.2

[M-H]-

393.151474

182.5

[M+NH4]+

412.192573

191.1

[M+K]+

433.121908

188.1

[M+H-H2O]+

377.156010

178.4

[M+HCOO]-

439.156951

195.7

[M+CH3COO]-

453.172601

218.8

[M+Na-2H]-

415.133416

182.7

[M]+

394.15820142

185.0

[M]-

394.15929858

185.0

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

58569-76-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe