PubChemLite - Chembl138388 (C28H36N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCC(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C28H36N2O6/c1-28(2,3)36-27(34)29-16-22(31)30-19-10-8-9-18(15-19)23(17-13-14-17)24-25(32)20-11-6-4-5-7-12-21(20)35-26(24)33/h8-10,15,17,23,32H,4-7,11-14,16H2,1-3H3,(H,29,34)(H,30,31)

InChIKey

QISLIVQOJUGEHI-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-2-oxoethyl]carbamate

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]+	497.26460	176.1
[M+Na]+	519.24654	179.0
[M-H]-	495.25004	180.2
[M+NH4]+	514.29114	176.8
[M+K]+	535.22048	178.9
[M+H-H2O]+	479.25458	171.8
[M+HCOO]-	541.25552	182.2
[M+CH3COO]-	555.27117	249.0
[M+Na-2H]-	517.23199	174.6
[M]+	496.25677	177.3
[M]-	496.25787	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.26460

176.1

[M+Na]+

519.24654

179.0

[M-H]-

495.25004

180.2

[M+NH4]+

514.29114

176.8

[M+K]+

535.22048

178.9

[M+H-H2O]+

479.25458

171.8

[M+HCOO]-

541.25552

182.2

[M+CH3COO]-

555.27117

249.0

[M+Na-2H]-

517.23199

174.6

[M]+

496.25677

177.3

[M]-

496.25787

177.3

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

Chembl138388

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe