PubChemLite - Methyl (5-{3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-1h-indol-7-yl}-2h-tetrazol-2-yl)acetate- (C25H22FN7O5)

Structural Information

Molecular Formula

SMILES

COC(=O)CN1N=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/C25H22FN7O5/c1-38-19(34)14-33-29-23(28-30-33)16-7-8-18(26)20-17(13-27-21(16)20)22(35)25(37)32-11-9-31(10-12-32)24(36)15-5-3-2-4-6-15/h2-8,13,27H,9-12,14H2,1H3

InChIKey

GNTGNBMDPGVMNX-UHFFFAOYSA-N

Compound name

methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate

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]+	520.17388	215.6
[M+Na]+	542.15582	220.9
[M-H]-	518.15932	219.4
[M+NH4]+	537.20042	214.5
[M+K]+	558.12976	214.9
[M+H-H2O]+	502.16386	202.4
[M+HCOO]-	564.16480	222.7
[M+CH3COO]-	578.18045	220.0
[M+Na-2H]-	540.14127	209.8
[M]+	519.16605	215.1
[M]-	519.16715	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.17388

215.6

[M+Na]+

542.15582

220.9

[M-H]-

518.15932

219.4

[M+NH4]+

537.20042

214.5

[M+K]+

558.12976

214.9

[M+H-H2O]+

502.16386

202.4

[M+HCOO]-

564.16480

222.7

[M+CH3COO]-

578.18045

220.0

[M+Na-2H]-

540.14127

209.8

[M]+

519.16605

215.1

[M]-

519.16715

215.1

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

Methyl (5-{3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-1h-indol-7-yl}-2h-tetrazol-2-yl)acetate-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe