PubChemLite - Chembl331229 (C33H40N2O6)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)CCNC(=O)OC(C)(C)C)O

InChI

InChI=1S/C33H40N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-13,19-20,22-23,29,36H,5,14-18H2,1-4H3,(H,34,39)(H,35,37)

InChIKey

KDBAWDLTLXRONJ-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]anilino]-3-oxopropyl]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]+	561.29592	227.2
[M+Na]+	583.27786	229.0
[M-H]-	559.28136	238.1
[M+NH4]+	578.32246	224.0
[M+K]+	599.25180	226.3
[M+H-H2O]+	543.28590	217.3
[M+HCOO]-	605.28684	242.8
[M+CH3COO]-	619.30249	257.6
[M+Na-2H]-	581.26331	225.0
[M]+	560.28809	233.5
[M]-	560.28919	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.29592

227.2

[M+Na]+

583.27786

229.0

[M-H]-

559.28136

238.1

[M+NH4]+

578.32246

224.0

[M+K]+

599.25180

226.3

[M+H-H2O]+

543.28590

217.3

[M+HCOO]-

605.28684

242.8

[M+CH3COO]-

619.30249

257.6

[M+Na-2H]-

581.26331

225.0

[M]+

560.28809

233.5

[M]-

560.28919

233.5

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

Chembl331229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe