PubChemLite - Thiomarinol (C30H44N2O9S2)

Structural Information

Molecular Formula

SMILES

CC(/C=C/CC1COC(C(C1O)O)C(/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)C(C)O

InChI

InChI=1S/C30H44N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+

InChIKey

JIEMCPGFAXNCQW-BFHPBESDSA-N

Compound name

[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

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]+	641.25612	247.4
[M+Na]+	663.23806	243.5
[M-H]-	639.24156	245.0
[M+NH4]+	658.28266	246.8
[M+K]+	679.21200	240.2
[M+H-H2O]+	623.24610	242.9
[M+HCOO]-	685.24704	242.8
[M+CH3COO]-	699.26269	256.5
[M+Na-2H]-	661.22351	236.9
[M]+	640.24829	252.1
[M]-	640.24939	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.25612

247.4

[M+Na]+

663.23806

243.5

[M-H]-

639.24156

245.0

[M+NH4]+

658.28266

246.8

[M+K]+

679.21200

240.2

[M+H-H2O]+

623.24610

242.9

[M+HCOO]-

685.24704

242.8

[M+CH3COO]-

699.26269

256.5

[M+Na-2H]-

661.22351

236.9

[M]+

640.24829

252.1

[M]-

640.24939

252.1

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

Thiomarinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe