Mirincamycin (C19H35ClN2O5S)

Structural Information

Molecular Formula

SMILES

CCCCCC1C[C@H](NC1)C(=O)N[C@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)Cl

InChI

InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)/t10-,11?,12+,13+,14+,15-,16-,17-,19-/m1/s1

InChIKey

UFFIWDQGZCWMIU-SRXGULELSA-N

Compound name

(2S)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-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]+	439.202806	204.2
[M+Na]+	461.184748	204.6
[M-H]-	437.188254	203.3
[M+NH4]+	456.229353	211.3
[M+K]+	477.158688	200.2
[M+H-H2O]+	421.192790	199.1
[M+HCOO]-	483.193731	201.9
[M+CH3COO]-	497.209381	222.7
[M+Na-2H]-	459.170196	194.1
[M]+	438.19498142	202.9
[M]-	438.19607858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.202806

204.2

[M+Na]+

461.184748

204.6

[M-H]-

437.188254

203.3

[M+NH4]+

456.229353

211.3

[M+K]+

477.158688

200.2

[M+H-H2O]+

421.192790

199.1

[M+HCOO]-

483.193731

201.9

[M+CH3COO]-

497.209381

222.7

[M+Na-2H]-

459.170196

194.1

[M]+

438.19498142

202.9

[M]-

438.19607858

202.9

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

Mirincamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe