PubChemLite - 76129-16-3 (C22H22F3NO5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)C(F)(F)F)OC)OC

InChI

InChI=1S/C22H22F3NO5S/c1-29-16-9-11-5-7-14(26-21(28)22(23,24)25)13-10-15(27)17(32-4)8-6-12(13)18(11)20(31-3)19(16)30-2/h6,8-10,14H,5,7H2,1-4H3,(H,26,28)/t14-/m0/s1

InChIKey

LNELBQZKXVASLW-AWEZNQCLSA-N

Compound name

2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-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]+	470.12435	196.3
[M+Na]+	492.10629	199.8
[M+NH4]+	487.15089	198.3
[M+K]+	508.08023	196.9
[M-H]-	468.10979	193.8
[M+Na-2H]-	490.09174	196.0
[M]+	469.11652	196.2
[M]-	469.11762	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.12435

196.3

[M+Na]+

492.10629

199.8

[M+NH4]+

487.15089

198.3

[M+K]+

508.08023

196.9

[M-H]-

468.10979

193.8

[M+Na-2H]-

490.09174

196.0

[M]+

469.11652

196.2

[M]-

469.11762

196.2

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

76129-16-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe