PubChemLite - Schembl6442312 (C25H22FN7O3)

Structural Information

Molecular Formula

SMILES

C=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/C25H22FN7O3/c1-2-10-33-29-23(28-30-33)17-8-9-19(26)20-18(15-27-21(17)20)22(34)25(36)32-13-11-31(12-14-32)24(35)16-6-4-3-5-7-16/h2-9,15,27H,1,10-14H2

InChIKey

MZXPRZGDIAQNBZ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-prop-2-enyltetrazol-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]+	488.18410	213.9
[M+Na]+	510.16604	220.4
[M-H]-	486.16954	217.3
[M+NH4]+	505.21064	214.4
[M+K]+	526.13998	211.8
[M+H-H2O]+	470.17408	200.2
[M+HCOO]-	532.17502	221.6
[M+CH3COO]-	546.19067	218.6
[M+Na-2H]-	508.15149	208.1
[M]+	487.17627	211.4
[M]-	487.17737	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.18410

213.9

[M+Na]+

510.16604

220.4

[M-H]-

486.16954

217.3

[M+NH4]+

505.21064

214.4

[M+K]+

526.13998

211.8

[M+H-H2O]+

470.17408

200.2

[M+HCOO]-

532.17502

221.6

[M+CH3COO]-

546.19067

218.6

[M+Na-2H]-

508.15149

208.1

[M]+

487.17627

211.4

[M]-

487.17737

211.4

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

Schembl6442312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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