PubChemLite - Incb9471 (C30H40F3N5O2)

Structural Information

Molecular Formula

SMILES

CCO[C@@H]1CC2=C([C@H]1N3CCN(C[C@@H]3C)C4(CCN(CC4)C(=O)C5=C(N=CN=C5C)C)C)C=CC(=C2)C(F)(F)F

InChI

InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1

InChIKey

ZMCJFJZOSKEMOM-DNKZPPIMSA-N

Compound name

(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

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]+	560.32068	244.9
[M+Na]+	582.30262	249.4
[M-H]-	558.30612	246.6
[M+NH4]+	577.34722	246.6
[M+K]+	598.27656	241.3
[M+H-H2O]+	542.31066	228.3
[M+HCOO]-	604.31160	244.2
[M+CH3COO]-	618.32725	254.4
[M+Na-2H]-	580.28807	235.3
[M]+	559.31285	237.2
[M]-	559.31395	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.32068

244.9

[M+Na]+

582.30262

249.4

[M-H]-

558.30612

246.6

[M+NH4]+

577.34722

246.6

[M+K]+

598.27656

241.3

[M+H-H2O]+

542.31066

228.3

[M+HCOO]-

604.31160

244.2

[M+CH3COO]-

618.32725

254.4

[M+Na-2H]-

580.28807

235.3

[M]+

559.31285

237.2

[M]-

559.31395

237.2

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

Incb9471

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe