PubChemLite - 71324-48-6 (C22H22F3NO6)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CC1=O)C3=C(C(=C(C=C3CC[C@@H]2NC(=O)C(F)(F)F)OC)OC)OC

InChI

InChI=1S/C22H22F3NO6/c1-29-16-10-13-12(6-8-15(16)27)18-11(5-7-14(13)26-21(28)22(23,24)25)9-17(30-2)19(31-3)20(18)32-4/h6,8-10,14H,5,7H2,1-4H3,(H,26,28)/t14-/m0/s1

InChIKey

MMPDMRMUKXXBSV-AWEZNQCLSA-N

Compound name

2,2,2-trifluoro-N-[(7S)-1,2,3,9-tetramethoxy-10-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]+	454.14720	193.8
[M+Na]+	476.12914	202.2
[M-H]-	452.13264	199.5
[M+NH4]+	471.17374	204.1
[M+K]+	492.10308	206.9
[M+H-H2O]+	436.13718	189.2
[M+HCOO]-	498.13812	207.5
[M+CH3COO]-	512.15377	237.6
[M+Na-2H]-	474.11459	195.0
[M]+	453.13937	193.8
[M]-	453.14047	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14720

193.8

[M+Na]+

476.12914

202.2

[M-H]-

452.13264

199.5

[M+NH4]+

471.17374

204.1

[M+K]+

492.10308

206.9

[M+H-H2O]+

436.13718

189.2

[M+HCOO]-

498.13812

207.5

[M+CH3COO]-

512.15377

237.6

[M+Na-2H]-

474.11459

195.0

[M]+

453.13937

193.8

[M]-

453.14047

193.8

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

71324-48-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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