PubChemLite - 1-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1h-indole-7-carbonyl]amino]-3-tert-butyl-urea (C27H29FN6O5)

Structural Information

Molecular Formula

SMILES

CC(C)(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/C27H29FN6O5/c1-27(2,3)30-26(39)32-31-23(36)17-9-10-19(28)20-18(15-29-21(17)20)22(35)25(38)34-13-11-33(12-14-34)24(37)16-7-5-4-6-8-16/h4-10,15,29H,11-14H2,1-3H3,(H,31,36)(H2,30,32,39)

InChIKey

NEMROPGMILIYFE-UHFFFAOYSA-N

Compound name

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

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]+	537.22558	222.5
[M+Na]+	559.20752	223.5
[M-H]-	535.21102	226.6
[M+NH4]+	554.25212	224.0
[M+K]+	575.18146	220.0
[M+H-H2O]+	519.21556	211.5
[M+HCOO]-	581.21650	233.3
[M+CH3COO]-	595.23215	251.6
[M+Na-2H]-	557.19297	220.9
[M]+	536.21775	218.3
[M]-	536.21885	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.22558

222.5

[M+Na]+

559.20752

223.5

[M-H]-

535.21102

226.6

[M+NH4]+

554.25212

224.0

[M+K]+

575.18146

220.0

[M+H-H2O]+

519.21556

211.5

[M+HCOO]-

581.21650

233.3

[M+CH3COO]-

595.23215

251.6

[M+Na-2H]-

557.19297

220.9

[M]+

536.21775

218.3

[M]-

536.21885

218.3

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-tert-butyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe