PubChemLite - Ipn60090 (C24H27F3N8O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=N1)CC(=O)NC2=NN=C(C=C2)CC[C@H](CN3C=C(N=N3)C(=O)NC)F)OC4CC(C4)(F)F

InChI

InChI=1S/C24H27F3N8O3/c1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36)/t15-/m1/s1

InChIKey

GEHZIZWHNLQFAS-OAHLLOKOSA-N

Compound name

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

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]+	533.22308	229.4
[M+Na]+	555.20502	232.9
[M-H]-	531.20852	230.6
[M+NH4]+	550.24962	223.1
[M+K]+	571.17896	230.1
[M+H-H2O]+	515.21306	207.8
[M+HCOO]-	577.21400	238.9
[M+CH3COO]-	591.22965	251.9
[M+Na-2H]-	553.19047	225.2
[M]+	532.21525	236.8
[M]-	532.21635	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.22308

229.4

[M+Na]+

555.20502

232.9

[M-H]-

531.20852

230.6

[M+NH4]+

550.24962

223.1

[M+K]+

571.17896

230.1

[M+H-H2O]+

515.21306

207.8

[M+HCOO]-

577.21400

238.9

[M+CH3COO]-

591.22965

251.9

[M+Na-2H]-

553.19047

225.2

[M]+

532.21525

236.8

[M]-

532.21635

236.8

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

Ipn60090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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