PubChemLite - H3b-6545 (C30H29F4N5O2)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)/C=C/CNCCOC1=NC=C(C=C1)/C(=C(/CC(F)(F)F)\C2=CC=CC=C2)/C3=CC4=C(NN=C4C=C3)F

InChI

InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24-

InChIKey

JPFTZIJTXCHJNE-HMOQVRKWSA-N

Compound name

(E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide

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]+	568.23298	220.4
[M+Na]+	590.21492	226.5
[M+NH4]+	585.25952	220.7
[M+K]+	606.18886	223.2
[M-H]-	566.21842	217.9
[M+Na-2H]-	588.20037	223.7
[M]+	567.22515	219.9
[M]-	567.22625	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.23298

220.4

[M+Na]+

590.21492

226.5

[M+NH4]+

585.25952

220.7

[M+K]+

606.18886

223.2

[M-H]-

566.21842

217.9

[M+Na-2H]-

588.20037

223.7

[M]+

567.22515

219.9

[M]-

567.22625

219.9

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

H3b-6545

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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