PubChemLite - Chembl299435 (C28H34N4O5S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C(=O)C6CC6

InChI

InChI=1S/C28H34N4O5S/c1-17-25-22(32(26(17)33)27(34)18-12-13-18)14-16-30(25)28(35)23-10-6-15-31(23)38(36,37)24-11-5-7-19-20(24)8-4-9-21(19)29(2)3/h4-5,7-9,11,17-18,22-23,25H,6,10,12-16H2,1-3H3/t17-,22-,23-,25+/m0/s1

InChIKey

VSHOGRNAHIXNQF-XVYJZYCRSA-N

Compound name

(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-6-methyl-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]+	539.23228	226.1
[M+Na]+	561.21422	231.6
[M-H]-	537.21772	237.7
[M+NH4]+	556.25882	230.7
[M+K]+	577.18816	226.6
[M+H-H2O]+	521.22226	222.1
[M+HCOO]-	583.22320	232.9
[M+CH3COO]-	597.23885	250.8
[M+Na-2H]-	559.19967	217.0
[M]+	538.22445	231.1
[M]-	538.22555	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.23228

226.1

[M+Na]+

561.21422

231.6

[M-H]-

537.21772

237.7

[M+NH4]+

556.25882

230.7

[M+K]+

577.18816

226.6

[M+H-H2O]+

521.22226

222.1

[M+HCOO]-

583.22320

232.9

[M+CH3COO]-

597.23885

250.8

[M+Na-2H]-

559.19967

217.0

[M]+

538.22445

231.1

[M]-

538.22555

231.1

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

Chembl299435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe