PubChemLite - Ddr1-in-1 (C30H31F3N4O3)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)OC4=CC5=C(C=C4)NC(=O)C5)C(F)(F)F

InChI

InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)

InChIKey

AOZPVMOOEJAZGK-UHFFFAOYSA-N

Compound name

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

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]+	553.24208	236.0
[M+Na]+	575.22402	240.1
[M-H]-	551.22752	239.7
[M+NH4]+	570.26862	237.5
[M+K]+	591.19796	231.5
[M+H-H2O]+	535.23206	220.9
[M+HCOO]-	597.23300	242.2
[M+CH3COO]-	611.24865	252.1
[M+Na-2H]-	573.20947	230.3
[M]+	552.23425	229.4
[M]-	552.23535	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.24208

236.0

[M+Na]+

575.22402

240.1

[M-H]-

551.22752

239.7

[M+NH4]+

570.26862

237.5

[M+K]+

591.19796

231.5

[M+H-H2O]+

535.23206

220.9

[M+HCOO]-

597.23300

242.2

[M+CH3COO]-

611.24865

252.1

[M+Na-2H]-

573.20947

230.3

[M]+

552.23425

229.4

[M]-

552.23535

229.4

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

Ddr1-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe