PubChemLite - Schembl6442479 (C30H32FN7O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NOC(=N4)NCCN5CCOCC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C30H32FN7O5/c1-19-18-37(28(40)20-5-3-2-4-6-20)11-12-38(19)29(41)26(39)22-17-33-25-21(7-8-23(31)24(22)25)27-34-30(43-35-27)32-9-10-36-13-15-42-16-14-36/h2-8,17,19,33H,9-16,18H2,1H3,(H,32,34,35)/t19-/m1/s1

InChIKey

NGKUEAVDWVWBJI-LJQANCHMSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-[5-(2-morpholin-4-ylethylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione

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]+	590.25218	234.1
[M+Na]+	612.23412	236.0
[M-H]-	588.23762	241.7
[M+NH4]+	607.27872	228.1
[M+K]+	628.20806	231.3
[M+H-H2O]+	572.24216	220.0
[M+HCOO]-	634.24310	237.6
[M+CH3COO]-	648.25875	236.4
[M+Na-2H]-	610.21957	225.8
[M]+	589.24435	230.4
[M]-	589.24545	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.25218

234.1

[M+Na]+

612.23412

236.0

[M-H]-

588.23762

241.7

[M+NH4]+

607.27872

228.1

[M+K]+

628.20806

231.3

[M+H-H2O]+

572.24216

220.0

[M+HCOO]-

634.24310

237.6

[M+CH3COO]-

648.25875

236.4

[M+Na-2H]-

610.21957

225.8

[M]+

589.24435

230.4

[M]-

589.24545

230.4

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

Schembl6442479

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe