PubChemLite - Schembl13116862 (C25H22FN7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C(CC2=O)C3=CC=CC=C3)C(=O)C(=O)C4=CNC5=C4C(=CN=C5N6C=CN=N6)F

InChI

InChI=1S/C25H22FN7O3/c26-18-14-28-24(32-11-8-29-30-32)22-21(18)17(13-27-22)23(35)25(36)31-9-6-16(7-10-31)33-19(12-20(33)34)15-4-2-1-3-5-15/h1-5,8,11,13-14,16,19,27H,6-7,9-10,12H2

InChIKey

KAURRFBZXMVXGN-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-oxo-4-phenylazetidin-1-yl)piperidin-1-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]+	488.18410	213.0
[M+Na]+	510.16604	218.1
[M-H]-	486.16954	218.4
[M+NH4]+	505.21064	207.5
[M+K]+	526.13998	213.2
[M+H-H2O]+	470.17408	193.6
[M+HCOO]-	532.17502	219.5
[M+CH3COO]-	546.19067	217.1
[M+Na-2H]-	508.15149	206.1
[M]+	487.17627	217.2
[M]-	487.17737	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.18410

213.0

[M+Na]+

510.16604

218.1

[M-H]-

486.16954

218.4

[M+NH4]+

505.21064

207.5

[M+K]+

526.13998

213.2

[M+H-H2O]+

470.17408

193.6

[M+HCOO]-

532.17502

219.5

[M+CH3COO]-

546.19067

217.1

[M+Na-2H]-

508.15149

206.1

[M]+

487.17627

217.2

[M]-

487.17737

217.2

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

Schembl13116862

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe