PubChemLite - Cp-532623 (C27H27F9N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1C[C@@H](C2=C(N1C(=O)OC(C)C)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)C

InChI

InChI=1S/C27H27F9N2O3/c1-5-20-12-23(21-11-17(25(28,29)30)6-7-22(21)38(20)24(40)41-14(2)3)37(15(4)39)13-16-8-18(26(31,32)33)10-19(9-16)27(34,35)36/h6-11,14,20,23H,5,12-13H2,1-4H3/t20-,23+/m1/s1

InChIKey

TUPKOWFPVAXQFP-OFNKIYASSA-N

Compound name

propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

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]+	599.19508	239.0
[M+Na]+	621.17702	245.5
[M-H]-	597.18052	234.6
[M+NH4]+	616.22162	242.1
[M+K]+	637.15096	240.4
[M+H-H2O]+	581.18506	222.9
[M+HCOO]-	643.18600	239.4
[M+CH3COO]-	657.20165	264.3
[M+Na-2H]-	619.16247	232.3
[M]+	598.18725	230.0
[M]-	598.18835	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.19508

239.0

[M+Na]+

621.17702

245.5

[M-H]-

597.18052

234.6

[M+NH4]+

616.22162

242.1

[M+K]+

637.15096

240.4

[M+H-H2O]+

581.18506

222.9

[M+HCOO]-

643.18600

239.4

[M+CH3COO]-

657.20165

264.3

[M+Na-2H]-

619.16247

232.3

[M]+

598.18725

230.0

[M]-

598.18835

230.0

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

Cp-532623

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe