PubChemLite - 1-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1h-indole-7-carbonyl]amino]-3-propyl-urea (C26H27FN6O5)

Structural Information

Molecular Formula

SMILES

CCCNC(=O)NNC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C26H27FN6O5/c1-2-10-28-26(38)31-30-23(35)17-8-9-19(27)20-18(15-29-21(17)20)22(34)25(37)33-13-11-32(12-14-33)24(36)16-6-4-3-5-7-16/h3-9,15,29H,2,10-14H2,1H3,(H,30,35)(H2,28,31,38)

InChIKey

RQEGMCZAMJWLNW-UHFFFAOYSA-N

Compound name

1-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbonyl]amino]-3-propylurea

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]+	523.20998	218.4
[M+Na]+	545.19192	219.4
[M-H]-	521.19542	222.3
[M+NH4]+	540.23652	220.2
[M+K]+	561.16586	215.2
[M+H-H2O]+	505.19996	206.5
[M+HCOO]-	567.20090	231.1
[M+CH3COO]-	581.21655	249.0
[M+Na-2H]-	543.17737	215.7
[M]+	522.20215	214.4
[M]-	522.20325	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.20998

218.4

[M+Na]+

545.19192

219.4

[M-H]-

521.19542

222.3

[M+NH4]+

540.23652

220.2

[M+K]+

561.16586

215.2

[M+H-H2O]+

505.19996

206.5

[M+HCOO]-

567.20090

231.1

[M+CH3COO]-

581.21655

249.0

[M+Na-2H]-

543.17737

215.7

[M]+

522.20215

214.4

[M]-

522.20325

214.4

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

1-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1h-indole-7-carbonyl]amino]-3-propyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe