PubChemLite - Bmsc-0013 (C14H26N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1

InChIKey

YTYAKGJMNHDUDF-UUWLPUTASA-N

Compound name

methyl N-[6-oxo-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexyl]carbamate

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]+	351.17618	179.9
[M+Na]+	373.15812	181.5
[M-H]-	349.16162	177.7
[M+NH4]+	368.20272	188.2
[M+K]+	389.13206	181.5
[M+H-H2O]+	333.16616	172.6
[M+HCOO]-	395.16710	193.3
[M+CH3COO]-	409.18275	210.1
[M+Na-2H]-	371.14357	177.9
[M]+	350.16835	179.2
[M]-	350.16945	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.17618

179.9

[M+Na]+

373.15812

181.5

[M-H]-

349.16162

177.7

[M+NH4]+

368.20272

188.2

[M+K]+

389.13206

181.5

[M+H-H2O]+

333.16616

172.6

[M+HCOO]-

395.16710

193.3

[M+CH3COO]-

409.18275

210.1

[M+Na-2H]-

371.14357

177.9

[M]+

350.16835

179.2

[M]-

350.16945

179.2

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

Bmsc-0013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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