PubChemLite - Chembl377571 (C29H29F3N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC=CC(=C3)NS(=O)(=O)C4=CC=CC(=C4)OC(F)(F)F)OC5CCCC5

InChI

InChI=1S/C29H29F3N2O6S/c1-38-26-13-12-19(14-27(26)39-23-8-2-3-9-23)20-15-28(35)34(18-20)22-7-4-6-21(16-22)33-41(36,37)25-11-5-10-24(17-25)40-29(30,31)32/h4-7,10-14,16-17,20,23,33H,2-3,8-9,15,18H2,1H3/t20-/m0/s1

InChIKey

UQTUGMRXSSEMAM-FQEVSTJZSA-N

Compound name

N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide

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]+	591.17714	235.1
[M+Na]+	613.15908	239.3
[M-H]-	589.16258	245.7
[M+NH4]+	608.20368	239.6
[M+K]+	629.13302	234.6
[M+H-H2O]+	573.16712	223.7
[M+HCOO]-	635.16806	244.5
[M+CH3COO]-	649.18371	252.2
[M+Na-2H]-	611.14453	230.6
[M]+	590.16931	234.8
[M]-	590.17041	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.17714

235.1

[M+Na]+

613.15908

239.3

[M-H]-

589.16258

245.7

[M+NH4]+

608.20368

239.6

[M+K]+

629.13302

234.6

[M+H-H2O]+

573.16712

223.7

[M+HCOO]-

635.16806

244.5

[M+CH3COO]-

649.18371

252.2

[M+Na-2H]-

611.14453

230.6

[M]+

590.16931

234.8

[M]-

590.17041

234.8

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

Chembl377571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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