PubChemLite - Schembl6440896 (C28H31FN8O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1N=C(N=N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H31FN8O3/c1-3-34(4-2)12-17-37-32-26(31-33-37)20-10-11-22(29)23-21(18-30-24(20)23)25(38)28(40)36-15-13-35(14-16-36)27(39)19-8-6-5-7-9-19/h5-11,18,30H,3-4,12-17H2,1-2H3

InChIKey

DHAJFJJCEHFPRU-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[2-[2-(diethylamino)ethyl]tetrazol-5-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]+	547.25758	226.2
[M+Na]+	569.23952	230.0
[M-H]-	545.24302	230.6
[M+NH4]+	564.28412	224.7
[M+K]+	585.21346	223.1
[M+H-H2O]+	529.24756	211.9
[M+HCOO]-	591.24850	234.3
[M+CH3COO]-	605.26415	229.8
[M+Na-2H]-	567.22497	220.1
[M]+	546.24975	225.9
[M]-	546.25085	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.25758

226.2

[M+Na]+

569.23952

230.0

[M-H]-

545.24302

230.6

[M+NH4]+

564.28412

224.7

[M+K]+

585.21346

223.1

[M+H-H2O]+

529.24756

211.9

[M+HCOO]-

591.24850

234.3

[M+CH3COO]-

605.26415

229.8

[M+Na-2H]-

567.22497

220.1

[M]+

546.24975

225.9

[M]-

546.25085

225.9

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

Schembl6440896

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe