PubChemLite - Largazole (C29H42N4O5S3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCC2=NC(=CS2)C3=N[C@@](CS3)(C(=O)N[C@H](C(=O)O1)C(C)C)C

InChI

InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1

InChIKey

AXESYCSCGBQJBL-SZPBEECKSA-N

Compound name

S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate

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]+	623.23903	234.6
[M+Na]+	645.22097	237.6
[M-H]-	621.22447	227.0
[M+NH4]+	640.26557	236.4
[M+K]+	661.19491	233.0
[M+H-H2O]+	605.22901	236.9
[M+HCOO]-	667.22995	223.8
[M+CH3COO]-	681.24560	246.8
[M+Na-2H]-	643.20642	229.1
[M]+	622.23120	237.3
[M]-	622.23230	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.23903

234.6

[M+Na]+

645.22097

237.6

[M-H]-

621.22447

227.0

[M+NH4]+

640.26557

236.4

[M+K]+

661.19491

233.0

[M+H-H2O]+

605.22901

236.9

[M+HCOO]-

667.22995

223.8

[M+CH3COO]-

681.24560

246.8

[M+Na-2H]-

643.20642

229.1

[M]+

622.23120

237.3

[M]-

622.23230

237.3

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

Largazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe