PubChemLite - 852913-19-0 (C29H30F6N4OS)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)NC(=S)NC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C29H30F6N4OS/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)38-27(41)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h4-6,8,11-14,16-17,25-26H,3,7,9-10,15H2,1-2H3,(H2,37,38,41)/t16-,17-,25-,26-/m0/s1

InChIKey

KBYUJTLQXUVPQI-FRSFCCSCSA-N

Compound name

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea

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]+	597.21175	191.2
[M+Na]+	619.19369	194.3
[M+NH4]+	614.23829	193.6
[M+K]+	635.16763	189.9
[M-H]-	595.19719	185.8
[M+Na-2H]-	617.17914	190.1
[M]+	596.20392	189.9
[M]-	596.20502	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.21175

191.2

[M+Na]+

619.19369

194.3

[M+NH4]+

614.23829

193.6

[M+K]+

635.16763

189.9

[M-H]-

595.19719

185.8

[M+Na-2H]-

617.17914

190.1

[M]+

596.20392

189.9

[M]-

596.20502

189.9

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

852913-19-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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