PubChemLite - Lincomycin-b (C17H32N2O6S)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O

InChI

InChI=1S/C17H32N2O6S/c1-5-9-6-10(19(3)7-9)16(24)18-11(8(2)20)15-13(22)12(21)14(23)17(25-15)26-4/h8-15,17,20-23H,5-7H2,1-4H3,(H,18,24)/t8-,9-,10+,11-,12+,13-,14-,15-,17-/m1/s1

InChIKey

DZSDDKNXMARQMJ-AVXYAQEDSA-N

Compound name

(2S,4R)-4-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methylpyrrolidine-2-carboxamide

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]+	393.20540	193.6
[M+Na]+	415.18734	194.7
[M-H]-	391.19084	193.1
[M+NH4]+	410.23194	201.6
[M+K]+	431.16128	192.9
[M+H-H2O]+	375.19538	187.8
[M+HCOO]-	437.19632	196.3
[M+CH3COO]-	451.21197	217.3
[M+Na-2H]-	413.17279	184.2
[M]+	392.19757	191.4
[M]-	392.19867	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.20540

193.6

[M+Na]+

415.18734

194.7

[M-H]-

391.19084

193.1

[M+NH4]+

410.23194

201.6

[M+K]+

431.16128

192.9

[M+H-H2O]+

375.19538

187.8

[M+HCOO]-

437.19632

196.3

[M+CH3COO]-

451.21197

217.3

[M+Na-2H]-

413.17279

184.2

[M]+

392.19757

191.4

[M]-

392.19867

191.4

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

Lincomycin-b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe