PubChemLite - Schembl6443639 (C27H21FN6O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NO1)C2=NOC(=N2)C3=C4C(=C(C=C3)F)C(=CN4)C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C27H21FN6O5/c1-15-13-20(31-38-15)24-30-25(39-32-24)17-7-8-19(28)21-18(14-29-22(17)21)23(35)27(37)34-11-9-33(10-12-34)26(36)16-5-3-2-4-6-16/h2-8,13-14,29H,9-12H2,1H3

InChIKey

BIANOWQTSKVBRS-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-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]+	529.16304	215.7
[M+Na]+	551.14498	223.3
[M-H]-	527.14848	226.5
[M+NH4]+	546.18958	215.1
[M+K]+	567.11892	219.2
[M+H-H2O]+	511.15302	204.5
[M+HCOO]-	573.15396	225.8
[M+CH3COO]-	587.16961	222.3
[M+Na-2H]-	549.13043	207.9
[M]+	528.15521	218.1
[M]-	528.15631	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.16304

215.7

[M+Na]+

551.14498

223.3

[M-H]-

527.14848

226.5

[M+NH4]+

546.18958

215.1

[M+K]+

567.11892

219.2

[M+H-H2O]+

511.15302

204.5

[M+HCOO]-

573.15396

225.8

[M+CH3COO]-

587.16961

222.3

[M+Na-2H]-

549.13043

207.9

[M]+

528.15521

218.1

[M]-

528.15631

218.1

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

Schembl6443639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe