PubChemLite - Ave-5997 (C25H29F3N4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)NCCCCN2CCN(CC2)C3=CSC4=C3C=CC(=C4)C(F)(F)F

InChI

InChI=1S/C25H29F3N4OS/c1-18-4-7-20(8-5-18)30-24(33)29-10-2-3-11-31-12-14-32(15-13-31)22-17-34-23-16-19(25(26,27)28)6-9-21(22)23/h4-9,16-17H,2-3,10-15H2,1H3,(H2,29,30,33)

InChIKey

XVFIYMFVLGFALY-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-3-[4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butyl]urea

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]+	491.20870	214.1
[M+Na]+	513.19064	219.2
[M-H]-	489.19414	217.3
[M+NH4]+	508.23524	221.4
[M+K]+	529.16458	211.0
[M+H-H2O]+	473.19868	201.5
[M+HCOO]-	535.19962	223.0
[M+CH3COO]-	549.21527	240.5
[M+Na-2H]-	511.17609	212.3
[M]+	490.20087	211.4
[M]-	490.20197	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.20870

214.1

[M+Na]+

513.19064

219.2

[M-H]-

489.19414

217.3

[M+NH4]+

508.23524

221.4

[M+K]+

529.16458

211.0

[M+H-H2O]+

473.19868

201.5

[M+HCOO]-

535.19962

223.0

[M+CH3COO]-

549.21527

240.5

[M+Na-2H]-

511.17609

212.3

[M]+

490.20087

211.4

[M]-

490.20197

211.4

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

Ave-5997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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