PubChemLite - Prelissoclinamide 2 (C33H43N7O6S2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)N1)C(C)O)CC5=CC=CC=C5)C

InChI

InChI=1S/C33H43N7O6S2/c1-5-17(2)25-32-37-22(16-48-32)27(42)34-18(3)31-36-23(15-47-31)28(43)35-21(14-20-10-7-6-8-11-20)33(46)40-13-9-12-24(40)29(44)39-26(19(4)41)30(45)38-25/h6-8,10-11,15,17-19,21-22,24-26,41H,5,9,12-14,16H2,1-4H3,(H,34,42)(H,35,43)(H,38,45)(H,39,44)

InChIKey

PBVGQOXVBWQTTN-UHFFFAOYSA-N

Compound name

11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-5(28),7,24(27)-triene-2,9,12,18,21-pentone

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]+	698.27888	243.7
[M+Na]+	720.26082	245.6
[M-H]-	696.26432	238.2
[M+NH4]+	715.30542	238.8
[M+K]+	736.23476	242.0
[M+H-H2O]+	680.26886	247.5
[M+HCOO]-	742.26980	229.3
[M+CH3COO]-	756.28545	242.1
[M+Na-2H]-	718.24627	235.2
[M]+	697.27105	239.3
[M]-	697.27215	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.27888

243.7

[M+Na]+

720.26082

245.6

[M-H]-

696.26432

238.2

[M+NH4]+

715.30542

238.8

[M+K]+

736.23476

242.0

[M+H-H2O]+

680.26886

247.5

[M+HCOO]-

742.26980

229.3

[M+CH3COO]-

756.28545

242.1

[M+Na-2H]-

718.24627

235.2

[M]+

697.27105

239.3

[M]-

697.27215

239.3

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

Prelissoclinamide 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe