PubChemLite - Mirincamycin (C19H35ClN2O5S)

Structural Information

Molecular Formula

SMILES

CCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(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)

InChIKey

UFFIWDQGZCWMIU-UHFFFAOYSA-N

Compound name

N-[2-chloro-1-(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]+	439.20281	204.2
[M+Na]+	461.18475	204.6
[M-H]-	437.18825	203.3
[M+NH4]+	456.22935	211.3
[M+K]+	477.15869	200.2
[M+H-H2O]+	421.19279	199.1
[M+HCOO]-	483.19373	201.9
[M+CH3COO]-	497.20938	222.7
[M+Na-2H]-	459.17020	194.1
[M]+	438.19498	202.9
[M]-	438.19608	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.20281

204.2

[M+Na]+

461.18475

204.6

[M-H]-

437.18825

203.3

[M+NH4]+

456.22935

211.3

[M+K]+

477.15869

200.2

[M+H-H2O]+

421.19279

199.1

[M+HCOO]-

483.19373

201.9

[M+CH3COO]-

497.20938

222.7

[M+Na-2H]-

459.17020

194.1

[M]+

438.19498

202.9

[M]-

438.19608

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