PubChemLite - 2-butenoic acid, 4-[5-methoxy-1-[(4-trifluoromethylphenyl)methyl]-1h-indol-3-yl]-2-hydroxy-4-oxo-, ethyl ester, (2z)- (C23H20F3NO5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(=O)/C=C(/C1=CN(C2=C1C=C(C=C2)OC)CC3=CC=C(C=C3)C(F)(F)F)\O

InChI

InChI=1S/C23H20F3NO5/c1-3-32-22(30)21(29)11-20(28)18-13-27(19-9-8-16(31-2)10-17(18)19)12-14-4-6-15(7-5-14)23(24,25)26/h4-11,13,28H,3,12H2,1-2H3/b20-11-

InChIKey

WMFPKGBCHFZKPJ-JAIQZWGSSA-N

Compound name

ethyl (Z)-4-hydroxy-4-[5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-oxobut-3-enoate

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]+	448.13664	203.4
[M+Na]+	470.11858	211.2
[M-H]-	446.12208	205.1
[M+NH4]+	465.16318	213.1
[M+K]+	486.09252	206.2
[M+H-H2O]+	430.12662	192.8
[M+HCOO]-	492.12756	217.4
[M+CH3COO]-	506.14321	227.9
[M+Na-2H]-	468.10403	201.1
[M]+	447.12881	205.9
[M]-	447.12991	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.13664

203.4

[M+Na]+

470.11858

211.2

[M-H]-

446.12208

205.1

[M+NH4]+

465.16318

213.1

[M+K]+

486.09252

206.2

[M+H-H2O]+

430.12662

192.8

[M+HCOO]-

492.12756

217.4

[M+CH3COO]-

506.14321

227.9

[M+Na-2H]-

468.10403

201.1

[M]+

447.12881

205.9

[M]-

447.12991

205.9

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

2-butenoic acid, 4-[5-methoxy-1-[(4-trifluoromethylphenyl)methyl]-1h-indol-3-yl]-2-hydroxy-4-oxo-, ethyl ester, (2z)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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