PubChemLite - N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methyl-butyl]phenyl]pyridine-2-sulfonamide (C27H32N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=CC=N2)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C27H32N2O5S/c1-18(2)16-22(25-26(30)21-12-5-3-4-6-13-23(21)34-27(25)31)19-10-9-11-20(17-19)29-35(32,33)24-14-7-8-15-28-24/h7-11,14-15,17-18,22,29-30H,3-6,12-13,16H2,1-2H3

InChIKey

CSACVGPCZONTMX-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]pyridine-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]+	497.21048	186.4
[M+Na]+	519.19242	189.4
[M-H]-	495.19592	189.7
[M+NH4]+	514.23702	188.3
[M+K]+	535.16636	188.4
[M+H-H2O]+	479.20046	180.8
[M+HCOO]-	541.20140	189.9
[M+CH3COO]-	555.21705	246.4
[M+Na-2H]-	517.17787	184.3
[M]+	496.20265	186.5
[M]-	496.20375	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.21048

186.4

[M+Na]+

519.19242

189.4

[M-H]-

495.19592

189.7

[M+NH4]+

514.23702

188.3

[M+K]+

535.16636

188.4

[M+H-H2O]+

479.20046

180.8

[M+HCOO]-

541.20140

189.9

[M+CH3COO]-

555.21705

246.4

[M+Na-2H]-

517.17787

184.3

[M]+

496.20265

186.5

[M]-

496.20375

186.5

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

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methyl-butyl]phenyl]pyridine-2-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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