PubChemLite - Lissoclinamide 3 (C33H41N7O5S2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C5=NC(C(O5)C)C(=O)N1)CC6=CC=CC=C6)C

InChI

InChI=1S/C33H41N7O5S2/c1-5-17(2)25-32-37-22(16-47-32)27(41)34-18(3)31-36-23(15-46-31)28(42)35-21(14-20-10-7-6-8-11-20)33(44)40-13-9-12-24(40)30-39-26(19(4)45-30)29(43)38-25/h6-8,10-11,15,17-19,21-22,24-26H,5,9,12-14,16H2,1-4H3,(H,34,41)(H,35,42)(H,38,43)

InChIKey

MXZCBFXSFNFJTR-UHFFFAOYSA-N

Compound name

8-benzyl-22-butan-2-yl-15,26-dimethyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),21(29)-tetraene-7,10,17,24-tetrone

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]+	680.26833	236.1
[M+Na]+	702.25027	241.1
[M-H]-	678.25377	234.7
[M+NH4]+	697.29487	235.9
[M+K]+	718.22421	240.0
[M+H-H2O]+	662.25831	241.3
[M+HCOO]-	724.25925	225.8
[M+CH3COO]-	738.27490	237.2
[M+Na-2H]-	700.23572	223.3
[M]+	679.26050	236.9
[M]-	679.26160	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.26833

236.1

[M+Na]+

702.25027

241.1

[M-H]-

678.25377

234.7

[M+NH4]+

697.29487

235.9

[M+K]+

718.22421

240.0

[M+H-H2O]+

662.25831

241.3

[M+HCOO]-

724.25925

225.8

[M+CH3COO]-

738.27490

237.2

[M+Na-2H]-

700.23572

223.3

[M]+

679.26050

236.9

[M]-

679.26160

236.9

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

Lissoclinamide 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe