PubChemLite - Sorbistins (C14H29N3O9)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@H]([C@H](CN)O)[C@@H]([C@@H](CO)O)N)CO

InChI

InChI=1S/C14H29N3O9/c1-5(20)17-10-8(4-19)25-14(12(24)11(10)23)26-13(6(21)2-15)9(16)7(22)3-18/h6-14,18-19,21-24H,2-4,15-16H2,1H3,(H,17,20)/t6-,7+,8+,9+,10+,11-,12+,13+,14+/m0/s1

InChIKey

UWAJGPKPIKRBHZ-BOPCDOEQSA-N

Compound name

N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide

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]+	384.19765	187.7
[M+Na]+	406.17959	186.1
[M-H]-	382.18309	181.8
[M+NH4]+	401.22419	191.9
[M+K]+	422.15353	188.1
[M+H-H2O]+	366.18763	180.1
[M+HCOO]-	428.18857	194.8
[M+CH3COO]-	442.20422	220.1
[M+Na-2H]-	404.16504	179.5
[M]+	383.18982	181.1
[M]-	383.19092	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.19765

187.7

[M+Na]+

406.17959

186.1

[M-H]-

382.18309

181.8

[M+NH4]+

401.22419

191.9

[M+K]+

422.15353

188.1

[M+H-H2O]+

366.18763

180.1

[M+HCOO]-

428.18857

194.8

[M+CH3COO]-

442.20422

220.1

[M+Na-2H]-

404.16504

179.5

[M]+

383.18982

181.1

[M]-

383.19092

181.1

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

Sorbistins

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe