PubChemLite - Cevipabulin (C18H18ClF5N6O)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(F)(F)F)NC1=C(C(=NC2=NC=NN12)Cl)C3=C(C=C(C=C3F)OCCCNC)F

InChI

InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1

InChIKey

ZUZPCOQWSYNWLU-VIFPVBQESA-N

Compound name

5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-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]+	465.12236	191.5
[M+Na]+	487.10430	198.0
[M+NH4]+	482.14890	192.5
[M+K]+	503.07824	195.3
[M-H]-	463.10780	186.6
[M+Na-2H]-	485.08975	193.1
[M]+	464.11453	190.7
[M]-	464.11563	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.12236

191.5

[M+Na]+

487.10430

198.0

[M+NH4]+

482.14890

192.5

[M+K]+

503.07824

195.3

[M-H]-

463.10780

186.6

[M+Na-2H]-

485.08975

193.1

[M]+

464.11453

190.7

[M]-

464.11563

190.7

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

Cevipabulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe