PubChemLite - Chembl16536 (C30H30N2O5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=NC6=CC=CC=C6C=C5)O

InChI

InChI=1S/C30H30N2O5S/c33-29-23-11-3-1-2-4-13-25(23)37-30(34)28(29)27(20-14-15-20)21-9-7-10-22(18-21)32-38(35,36)26-17-16-19-8-5-6-12-24(19)31-26/h5-10,12,16-18,20,27,32-33H,1-4,11,13-15H2

InChIKey

IWFYGSGCRXKOFT-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]quinoline-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]+	531.19484	177.2
[M+Na]+	553.17678	181.2
[M-H]-	529.18028	182.0
[M+NH4]+	548.22138	177.1
[M+K]+	569.15072	179.9
[M+H-H2O]+	513.18482	172.2
[M+HCOO]-	575.18576	181.2
[M+CH3COO]-	589.20141	179.4
[M+Na-2H]-	551.16223	177.2
[M]+	530.18701	178.2
[M]-	530.18811	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.19484

177.2

[M+Na]+

553.17678

181.2

[M-H]-

529.18028

182.0

[M+NH4]+

548.22138

177.1

[M+K]+

569.15072

179.9

[M+H-H2O]+

513.18482

172.2

[M+HCOO]-

575.18576

181.2

[M+CH3COO]-

589.20141

179.4

[M+Na-2H]-

551.16223

177.2

[M]+

530.18701

178.2

[M]-

530.18811

178.2

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

Chembl16536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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