PubChemLite - Chembl16232 (C25H27N3O5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=NC=CC=N5)O

InChI

InChI=1S/C25H27N3O5S/c29-23-19-9-3-1-2-4-10-20(19)33-24(30)22(23)21(16-11-12-16)17-7-5-8-18(15-17)28-34(31,32)25-26-13-6-14-27-25/h5-8,13-16,21,28-29H,1-4,9-12H2

InChIKey

RQKCSFUJQXUJFJ-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrimidine-2-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]+	482.17442	169.0
[M+Na]+	504.15636	173.4
[M-H]-	480.15986	173.3
[M+NH4]+	499.20096	169.0
[M+K]+	520.13030	172.1
[M+H-H2O]+	464.16440	164.1
[M+HCOO]-	526.16534	173.6
[M+CH3COO]-	540.18099	171.8
[M+Na-2H]-	502.14181	169.3
[M]+	481.16659	170.1
[M]-	481.16769	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.17442

169.0

[M+Na]+

504.15636

173.4

[M-H]-

480.15986

173.3

[M+NH4]+

499.20096

169.0

[M+K]+

520.13030

172.1

[M+H-H2O]+

464.16440

164.1

[M+HCOO]-

526.16534

173.6

[M+CH3COO]-

540.18099

171.8

[M+Na-2H]-

502.14181

169.3

[M]+

481.16659

170.1

[M]-

481.16769

170.1

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

Chembl16232

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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