PubChemLite - Schembl7402347 (C28H30FNO5S)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O)S(=O)(=O)C5=CC=C(C=C5)F

InChI

InChI=1S/C28H30FNO5S/c1-30(36(33,34)22-15-13-20(29)14-16-22)21-8-6-7-19(17-21)25(18-11-12-18)26-27(31)23-9-4-2-3-5-10-24(23)35-28(26)32/h6-8,13-18,25,31H,2-5,9-12H2,1H3

InChIKey

SEDLBYUCIWQTFN-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-fluoro-N-methylbenzenesulfonamide

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]+	512.19014	173.7
[M+Na]+	534.17208	177.7
[M-H]-	510.17558	179.0
[M+NH4]+	529.21668	174.5
[M+K]+	550.14602	177.1
[M+H-H2O]+	494.18012	168.6
[M+HCOO]-	556.18106	178.5
[M+CH3COO]-	570.19671	176.5
[M+Na-2H]-	532.15753	172.4
[M]+	511.18231	175.1
[M]-	511.18341	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.19014

173.7

[M+Na]+

534.17208

177.7

[M-H]-

510.17558

179.0

[M+NH4]+

529.21668

174.5

[M+K]+

550.14602

177.1

[M+H-H2O]+

494.18012

168.6

[M+HCOO]-

556.18106

178.5

[M+CH3COO]-

570.19671

176.5

[M+Na-2H]-

532.15753

172.4

[M]+

511.18231

175.1

[M]-

511.18341

175.1

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

Schembl7402347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe