PubChemLite - Chembl3233922 (C22H16F3NO5)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)N(C=C2/C(=C/3\COC(=O)C3=O)/O)CC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H16F3NO5/c1-30-14-6-7-18-15(8-14)16(19(27)17-11-31-21(29)20(17)28)10-26(18)9-12-2-4-13(5-3-12)22(23,24)25/h2-8,10,27H,9,11H2,1H3/b19-17-

InChIKey

PKCFWJVRVXKCFK-ZPHPHTNESA-N

Compound name

(4Z)-4-[hydroxy-[5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]oxolane-2,3-dione

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]+	432.10533	197.1
[M+Na]+	454.08727	206.9
[M-H]-	430.09077	203.6
[M+NH4]+	449.13187	208.1
[M+K]+	470.06121	202.2
[M+H-H2O]+	414.09531	187.9
[M+HCOO]-	476.09625	211.8
[M+CH3COO]-	490.11190	223.7
[M+Na-2H]-	452.07272	194.4
[M]+	431.09750	197.8
[M]-	431.09860	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.10533

197.1

[M+Na]+

454.08727

206.9

[M-H]-

430.09077

203.6

[M+NH4]+

449.13187

208.1

[M+K]+

470.06121

202.2

[M+H-H2O]+

414.09531

187.9

[M+HCOO]-

476.09625

211.8

[M+CH3COO]-

490.11190

223.7

[M+Na-2H]-

452.07272

194.4

[M]+

431.09750

197.8

[M]-

431.09860

197.8

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

Chembl3233922

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe