PubChemLite - Incb 3284 (C26H31F3N4O4)

Structural Information

Molecular Formula

SMILES

COC1=NC=C(C=C1)C2(CCC(CC2)N3CC[C@H](C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O

InChI

InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21?,25?/m1/s1

InChIKey

NXZNYBUBXWWKCP-JMOWIOHXSA-N

Compound name

N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

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]+	521.23702	219.6
[M+Na]+	543.21896	220.6
[M-H]-	519.22246	223.1
[M+NH4]+	538.26356	224.0
[M+K]+	559.19290	215.7
[M+H-H2O]+	503.22700	206.3
[M+HCOO]-	565.22794	228.3
[M+CH3COO]-	579.24359	243.8
[M+Na-2H]-	541.20441	216.2
[M]+	520.22919	210.5
[M]-	520.23029	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.23702

219.6

[M+Na]+

543.21896

220.6

[M-H]-

519.22246

223.1

[M+NH4]+

538.26356

224.0

[M+K]+

559.19290

215.7

[M+H-H2O]+

503.22700

206.3

[M+HCOO]-

565.22794

228.3

[M+CH3COO]-

579.24359

243.8

[M+Na-2H]-

541.20441

216.2

[M]+

520.22919

210.5

[M]-

520.23029

210.5

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

Incb 3284

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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