PubChemLite - 86436-46-6 (C21H20F3NO6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)O)OC)NC(=O)C(F)(F)F

InChI

InChI=1S/C21H20F3NO6/c1-29-15-7-5-11-12(9-14(15)26)13(25-20(28)21(22,23)24)6-4-10-8-16(30-2)18(27)19(31-3)17(10)11/h5,7-9,13,27H,4,6H2,1-3H3,(H,25,28)/t13-/m0/s1

InChIKey

BXGLTIXFXLUVOH-ZDUSSCGKSA-N

Compound name

2,2,2-trifluoro-N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

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]+	440.13155	190.1
[M+Na]+	462.11349	198.5
[M-H]-	438.11699	194.9
[M+NH4]+	457.15809	200.3
[M+K]+	478.08743	202.9
[M+H-H2O]+	422.12153	185.8
[M+HCOO]-	484.12247	202.9
[M+CH3COO]-	498.13812	233.6
[M+Na-2H]-	460.09894	191.3
[M]+	439.12372	188.4
[M]-	439.12482	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.13155

190.1

[M+Na]+

462.11349

198.5

[M-H]-

438.11699

194.9

[M+NH4]+

457.15809

200.3

[M+K]+

478.08743

202.9

[M+H-H2O]+

422.12153

185.8

[M+HCOO]-

484.12247

202.9

[M+CH3COO]-

498.13812

233.6

[M+Na-2H]-

460.09894

191.3

[M]+

439.12372

188.4

[M]-

439.12482

188.4

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

86436-46-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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