PubChemLite - 908115-27-5 (C25H30F3N5O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)OC(=O)CN)C(F)(F)F)C

InChI

InChI=1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)

InChIKey

AVDSOVJPJZVBTC-UHFFFAOYSA-N

Compound name

[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 2-aminoacetate

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]+	522.23228	214.6
[M+Na]+	544.21422	217.8
[M+NH4]+	539.25882	216.6
[M+K]+	560.18816	215.5
[M-H]-	520.21772	212.7
[M+Na-2H]-	542.19967	215.2
[M]+	521.22445	213.7
[M]-	521.22555	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.23228

214.6

[M+Na]+

544.21422

217.8

[M+NH4]+

539.25882

216.6

[M+K]+

560.18816

215.5

[M-H]-

520.21772

212.7

[M+Na-2H]-

542.19967

215.2

[M]+

521.22445

213.7

[M]-

521.22555

213.7

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

908115-27-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe