PubChemLite - Fiduxosin (C30H29N5O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1[C@@H]3CN(C[C@@H]3CO2)CCCCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O

InChI

InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)/t19-,20-/m1/s1

InChIKey

WDTAYDBPNYFWDR-WOJBJXKFSA-N

Compound name

5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

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]+	556.20131	233.3
[M+Na]+	578.18325	250.1
[M+NH4]+	573.22785	239.6
[M+K]+	594.15719	242.8
[M-H]-	554.18675	239.6
[M+Na-2H]-	576.16870	236.8
[M]+	555.19348	238.1
[M]-	555.19458	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.20131

233.3

[M+Na]+

578.18325

250.1

[M+NH4]+

573.22785

239.6

[M+K]+

594.15719

242.8

[M-H]-

554.18675

239.6

[M+Na-2H]-

576.16870

236.8

[M]+

555.19348

238.1

[M]-

555.19458

238.1

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

Fiduxosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe