PubChemLite - Cp 524515, >=98% (hplc) (C27H27F9N2O4)

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)OC

InChI

InChI=1S/C27H27F9N2O4/c1-5-19-12-22(20-11-16(25(28,29)30)6-7-21(20)38(19)24(40)42-14(2)3)37(23(39)41-4)13-15-8-17(26(31,32)33)10-18(9-15)27(34,35)36/h6-11,14,19,22H,5,12-13H2,1-4H3/t19-,22+/m1/s1

InChIKey

HFFFFTQVPXWDLI-KNQAVFIVSA-N

Compound name

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-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]+	615.19002	242.0
[M+Na]+	637.17196	248.3
[M-H]-	613.17546	237.6
[M+NH4]+	632.21656	244.4
[M+K]+	653.14590	244.0
[M+H-H2O]+	597.18000	225.8
[M+HCOO]-	659.18094	242.5
[M+CH3COO]-	673.19659	265.7
[M+Na-2H]-	635.15741	235.6
[M]+	614.18219	234.2
[M]-	614.18329	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.19002

242.0

[M+Na]+

637.17196

248.3

[M-H]-

613.17546

237.6

[M+NH4]+

632.21656

244.4

[M+K]+

653.14590

244.0

[M+H-H2O]+

597.18000

225.8

[M+HCOO]-

659.18094

242.5

[M+CH3COO]-

673.19659

265.7

[M+Na-2H]-

635.15741

235.6

[M]+

614.18219

234.2

[M]-

614.18329

234.2

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

Cp 524515, >=98% (hplc)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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