PubChemLite - Chembl342043 (C26H29N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC5=CC=CC=C5C=C4)N(C1=O)C(=O)C6CC6

InChI

InChI=1S/C26H29N3O5S/c1-16-23-21(29(24(16)30)25(31)18-8-9-18)12-14-27(23)26(32)22-7-4-13-28(22)35(33,34)20-11-10-17-5-2-3-6-19(17)15-20/h2-3,5-6,10-11,15-16,18,21-23H,4,7-9,12-14H2,1H3/t16-,21-,22-,23+/m0/s1

InChIKey

HSRWYGGWAMAASX-YMPRXVIZSA-N

Compound name

(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-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]+	496.19008	218.0
[M+Na]+	518.17202	224.8
[M-H]-	494.17552	228.6
[M+NH4]+	513.21662	224.0
[M+K]+	534.14596	219.1
[M+H-H2O]+	478.18006	213.9
[M+HCOO]-	540.18100	224.3
[M+CH3COO]-	554.19665	224.6
[M+Na-2H]-	516.15747	209.2
[M]+	495.18225	221.5
[M]-	495.18335	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.19008

218.0

[M+Na]+

518.17202

224.8

[M-H]-

494.17552

228.6

[M+NH4]+

513.21662

224.0

[M+K]+

534.14596

219.1

[M+H-H2O]+

478.18006

213.9

[M+HCOO]-

540.18100

224.3

[M+CH3COO]-

554.19665

224.6

[M+Na-2H]-

516.15747

209.2

[M]+

495.18225

221.5

[M]-

495.18335

221.5

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

Chembl342043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe