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

Structural Information

Molecular Formula

SMILES

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

InChIKey

ONOPRHYJVUPFOK-UHFFFAOYSA-N

Compound name

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

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	218.0
[M+Na]+	545.19192	218.7
[M-H]-	521.19542	222.0
[M+NH4]+	540.23652	219.7
[M+K]+	561.16586	215.3
[M+H-H2O]+	505.19996	206.5
[M+HCOO]-	567.20090	229.7
[M+CH3COO]-	581.21655	250.0
[M+Na-2H]-	543.17737	214.3
[M]+	522.20215	213.5
[M]-	522.20325	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.20998

218.0

[M+Na]+

545.19192

218.7

[M-H]-

521.19542

222.0

[M+NH4]+

540.23652

219.7

[M+K]+

561.16586

215.3

[M+H-H2O]+

505.19996

206.5

[M+HCOO]-

567.20090

229.7

[M+CH3COO]-

581.21655

250.0

[M+Na-2H]-

543.17737

214.3

[M]+

522.20215

213.5

[M]-

522.20325

213.5

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-isopropyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe