PubChemLite - 2-[[[3-[cyclopropyl(4-hydroxy-5,6,7,8,9,10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl]pheny]amino]carbonyl]-1-(s)-pyrrolidinecarboxylic acid, 1,1-dimethylethyl ester (C31H40N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCCC1C(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C31H40N2O6/c1-31(2,3)39-30(37)33-17-9-13-23(33)28(35)32-21-11-8-10-20(18-21)25(19-15-16-19)26-27(34)22-12-6-4-5-7-14-24(22)38-29(26)36/h8,10-11,18-19,23,25,34H,4-7,9,12-17H2,1-3H3,(H,32,35)

InChIKey

LZHHKCZHWRYWOD-UHFFFAOYSA-N

Compound name

tert-butyl 2-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

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]+	537.29592	186.4
[M+Na]+	559.27786	188.8
[M-H]-	535.28136	191.0
[M+NH4]+	554.32246	186.4
[M+K]+	575.25180	188.2
[M+H-H2O]+	519.28590	182.0
[M+HCOO]-	581.28684	190.4
[M+CH3COO]-	595.30249	250.6
[M+Na-2H]-	557.26331	182.2
[M]+	536.28809	186.5
[M]-	536.28919	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.29592

186.4

[M+Na]+

559.27786

188.8

[M-H]-

535.28136

191.0

[M+NH4]+

554.32246

186.4

[M+K]+

575.25180

188.2

[M+H-H2O]+

519.28590

182.0

[M+HCOO]-

581.28684

190.4

[M+CH3COO]-

595.30249

250.6

[M+Na-2H]-

557.26331

182.2

[M]+

536.28809

186.5

[M]-

536.28919

186.5

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

2-[[[3-[cyclopropyl(4-hydroxy-5,6,7,8,9,10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl]pheny]amino]carbonyl]-1-(s)-pyrrolidinecarboxylic acid, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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