PubChemLite - Chembl434266 (C30H40N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H40N2O6/c1-30(2,3)38-29(36)31-17-9-14-24(33)32-21-11-8-10-20(18-21)25(19-15-16-19)26-27(34)22-12-6-4-5-7-13-23(22)37-28(26)35/h8,10-11,18-19,25,34H,4-7,9,12-17H2,1-3H3,(H,31,36)(H,32,33)

InChIKey

QHGHGSBEVNMIQN-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-4-oxobutyl]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]+	525.29592	180.1
[M+Na]+	547.27786	182.6
[M-H]-	523.28136	184.0
[M+NH4]+	542.32246	180.3
[M+K]+	563.25180	182.3
[M+H-H2O]+	507.28590	175.6
[M+HCOO]-	569.28684	185.9
[M+CH3COO]-	583.30249	251.3
[M+Na-2H]-	545.26331	178.2
[M]+	524.28809	181.6
[M]-	524.28919	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.29592

180.1

[M+Na]+

547.27786

182.6

[M-H]-

523.28136

184.0

[M+NH4]+

542.32246

180.3

[M+K]+

563.25180

182.3

[M+H-H2O]+

507.28590

175.6

[M+HCOO]-

569.28684

185.9

[M+CH3COO]-

583.30249

251.3

[M+Na-2H]-

545.26331

178.2

[M]+

524.28809

181.6

[M]-

524.28919

181.6

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

Chembl434266

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe