PubChemLite - Cycloamide 33 (C29H40N2O8S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@@H]1CCCCCCCCOC2=C(C=CC=C2O)C(=O)N1)O)S(=O)(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(35,36)21-13-14-26-27(16-21)39-19-38-26)18-25(33)23-11-7-5-3-4-6-8-15-37-28-22(29(34)30-23)10-9-12-24(28)32/h9-10,12-14,16,20,23,25,32-33H,3-8,11,15,17-19H2,1-2H3,(H,30,34)/t23-,25+/m0/s1

InChIKey

IGEOPGFVJYMVIT-UKILVPOCSA-N

Compound name

N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide

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]+	577.25783	226.0
[M+Na]+	599.23977	224.7
[M-H]-	575.24327	228.8
[M+NH4]+	594.28437	222.9
[M+K]+	615.21371	226.9
[M+H-H2O]+	559.24781	223.9
[M+HCOO]-	621.24875	224.9
[M+CH3COO]-	635.26440	245.0
[M+Na-2H]-	597.22522	223.6
[M]+	576.25000	223.0
[M]-	576.25110	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.25783

226.0

[M+Na]+

599.23977

224.7

[M-H]-

575.24327

228.8

[M+NH4]+

594.28437

222.9

[M+K]+

615.21371

226.9

[M+H-H2O]+

559.24781

223.9

[M+HCOO]-

621.24875

224.9

[M+CH3COO]-

635.26440

245.0

[M+Na-2H]-

597.22522

223.6

[M]+

576.25000

223.0

[M]-

576.25110

223.0

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

Cycloamide 33

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe