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	203.3
[M+Na]+	487.10430	214.8
[M-H]-	463.10780	200.7
[M+NH4]+	482.14890	210.2
[M+K]+	503.07824	206.3
[M+H-H2O]+	447.11234	189.0
[M+HCOO]-	509.11328	212.4
[M+CH3COO]-	523.12893	238.3
[M+Na-2H]-	485.08975	204.0
[M]+	464.11453	204.9
[M]-	464.11563	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.12236

203.3

[M+Na]+

487.10430

214.8

[M-H]-

463.10780

200.7

[M+NH4]+

482.14890

210.2

[M+K]+

503.07824

206.3

[M+H-H2O]+

447.11234

189.0

[M+HCOO]-

509.11328

212.4

[M+CH3COO]-

523.12893

238.3

[M+Na-2H]-

485.08975

204.0

[M]+

464.11453

204.9

[M]-

464.11563

204.9

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