PubChemLite - Drl-17822 (C30H31F6N7)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)C=C(C(=N2)N(CC3CC3)CC4CC4)CN(CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C6=NN(N=N6)C

InChI

InChI=1S/C30H31F6N7/c1-18-4-3-5-22-12-23(27(37-26(18)22)42(14-19-6-7-19)15-20-8-9-20)17-43(28-38-40-41(2)39-28)16-21-10-24(29(31,32)33)13-25(11-21)30(34,35)36/h3-5,10-13,19-20H,6-9,14-17H2,1-2H3

InChIKey

OCNBSSLDAIWTKS-UHFFFAOYSA-N

Compound name

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

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]+	604.26178	192.2
[M+Na]+	626.24372	196.3
[M+NH4]+	621.28832	193.0
[M+K]+	642.21766	197.6
[M-H]-	602.24722	197.5
[M+Na-2H]-	624.22917	198.0
[M]+	603.25395	195.0
[M]-	603.25505	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.26178

192.2

[M+Na]+

626.24372

196.3

[M+NH4]+

621.28832

193.0

[M+K]+

642.21766

197.6

[M-H]-

602.24722

197.5

[M+Na-2H]-

624.22917

198.0

[M]+

603.25395

195.0

[M]-

603.25505

195.0

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

Drl-17822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe