PubChemLite - Patellamide e (C39H50N8O6S2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C2=NC(C(O2)C)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(C(O4)C)C(=O)NC(C5=NC(=CS5)C(=O)N1)C(C)C)C(C)C)CC6=CC=CC=C6

InChI

InChI=1S/C39H50N8O6S2/c1-9-20(6)29-37-47-30(21(7)53-37)34(50)40-24(15-23-13-11-10-12-14-23)38-41-25(16-54-38)32(48)43-27(18(2)3)36-46-31(22(8)52-36)35(51)44-28(19(4)5)39-42-26(17-55-39)33(49)45-29/h10-14,16-22,24,27-31H,9,15H2,1-8H3,(H,40,50)(H,43,48)(H,44,51)(H,45,49)

InChIKey

BEMLSIBAHWVXGD-UHFFFAOYSA-N

Compound name

11-benzyl-4-butan-2-yl-7,21-dimethyl-18,25-di(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-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]+	791.33675	241.4
[M+Na]+	813.31869	251.6
[M-H]-	789.32219	234.7
[M+NH4]+	808.36329	243.1
[M+K]+	829.29263	241.1
[M+H-H2O]+	773.32673	221.6
[M+HCOO]-	835.32767	244.4
[M+CH3COO]-	849.34332	247.7
[M+Na-2H]-	811.30414	230.3
[M]+	790.32892	263.8
[M]-	790.33002	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.33675

241.4

[M+Na]+

813.31869

251.6

[M-H]-

789.32219

234.7

[M+NH4]+

808.36329

243.1

[M+K]+

829.29263

241.1

[M+H-H2O]+

773.32673

221.6

[M+HCOO]-

835.32767

244.4

[M+CH3COO]-

849.34332

247.7

[M+Na-2H]-

811.30414

230.3

[M]+

790.32892

263.8

[M]-

790.33002

263.8

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

Patellamide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe