PubChemLite - Schembl6441436 (C28H29FN6O4)

Structural Information

Molecular Formula

SMILES

CCC(C)NC1=NC(=NO1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(C[C@H]4C)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H29FN6O4/c1-4-16(2)31-28-32-25(33-39-28)19-10-11-21(29)22-20(14-30-23(19)22)24(36)27(38)35-13-12-34(15-17(35)3)26(37)18-8-6-5-7-9-18/h5-11,14,16-17,30H,4,12-13,15H2,1-3H3,(H,31,32,33)/t16?,17-/m1/s1

InChIKey

XPFPNXPDSYWYBN-ZYMOGRSISA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-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]+	533.23073	225.6
[M+Na]+	555.21267	230.0
[M-H]-	531.21617	232.1
[M+NH4]+	550.25727	225.6
[M+K]+	571.18661	224.7
[M+H-H2O]+	515.22071	213.3
[M+HCOO]-	577.22165	234.2
[M+CH3COO]-	591.23730	230.2
[M+Na-2H]-	553.19812	218.2
[M]+	532.22290	225.1
[M]-	532.22400	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.23073

225.6

[M+Na]+

555.21267

230.0

[M-H]-

531.21617

232.1

[M+NH4]+

550.25727

225.6

[M+K]+

571.18661

224.7

[M+H-H2O]+

515.22071

213.3

[M+HCOO]-

577.22165

234.2

[M+CH3COO]-

591.23730

230.2

[M+Na-2H]-

553.19812

218.2

[M]+

532.22290

225.1

[M]-

532.22400

225.1

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

Schembl6441436

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe