PubChemLite - Rilmakalim (C21H23NO5S)

Structural Information

Molecular Formula

SMILES

CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)S(=O)(=O)C3=CC=CC=C3)N4CCCC4=O)O)C

InChI

InChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3/t19-,20+/m1/s1

InChIKey

LKAQWOWWTKFLNX-UXHICEINSA-N

Compound name

1-[(3S,4R)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

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]+	402.13698	192.7
[M+Na]+	424.11892	200.6
[M-H]-	400.12242	201.4
[M+NH4]+	419.16352	205.5
[M+K]+	440.09286	197.0
[M+H-H2O]+	384.12696	185.9
[M+HCOO]-	446.12790	202.4
[M+CH3COO]-	460.14355	216.5
[M+Na-2H]-	422.10437	193.8
[M]+	401.12915	194.4
[M]-	401.13025	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.13698

192.7

[M+Na]+

424.11892

200.6

[M-H]-

400.12242

201.4

[M+NH4]+

419.16352

205.5

[M+K]+

440.09286

197.0

[M+H-H2O]+

384.12696

185.9

[M+HCOO]-

446.12790

202.4

[M+CH3COO]-

460.14355

216.5

[M+Na-2H]-

422.10437

193.8

[M]+

401.12915

194.4

[M]-

401.13025

194.4

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

Rilmakalim

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe