PubChemLite - Schembl6442414 (C21H18FN7O4)

Structural Information

Molecular Formula

SMILES

CN1N=C(N=N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CO5

InChI

InChI=1S/C21H18FN7O4/c1-27-25-19(24-26-27)12-4-5-14(22)16-13(11-23-17(12)16)18(30)21(32)29-8-6-28(7-9-29)20(31)15-3-2-10-33-15/h2-5,10-11,23H,6-9H2,1H3

InChIKey

RLCYLTRNGLSNCB-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-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]+	452.14772	198.8
[M+Na]+	474.12966	207.4
[M-H]-	450.13316	204.9
[M+NH4]+	469.17426	201.8
[M+K]+	490.10360	202.7
[M+H-H2O]+	434.13770	187.5
[M+HCOO]-	496.13864	209.5
[M+CH3COO]-	510.15429	206.2
[M+Na-2H]-	472.11511	192.6
[M]+	451.13989	200.2
[M]-	451.14099	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.14772

198.8

[M+Na]+

474.12966

207.4

[M-H]-

450.13316

204.9

[M+NH4]+

469.17426

201.8

[M+K]+

490.10360

202.7

[M+H-H2O]+

434.13770

187.5

[M+HCOO]-

496.13864

209.5

[M+CH3COO]-

510.15429

206.2

[M+Na-2H]-

472.11511

192.6

[M]+

451.13989

200.2

[M]-

451.14099

200.2

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

Schembl6442414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe