71295-35-7 (C23H24F3NO6)

Structural Information

Molecular Formula

SMILES

CN([C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)C(=O)C(F)(F)F

InChI

InChI=1S/C23H24F3NO6/c1-27(22(29)23(24,25)26)15-8-6-12-10-18(31-3)20(32-4)21(33-5)19(12)13-7-9-17(30-2)16(28)11-14(13)15/h7,9-11,15H,6,8H2,1-5H3/t15-/m0/s1

InChIKey

HRGYENSCJVMEMY-HNNXBMFYSA-N

Compound name

2,2,2-trifluoro-N-methyl-N-[(7S)-1,2,3,10-tetramethoxy-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]+	468.162856	195.9
[M+Na]+	490.144798	204.3
[M-H]-	466.148304	202.7
[M+NH4]+	485.189403	206.3
[M+K]+	506.118738	209.7
[M+H-H2O]+	450.152840	191.3
[M+HCOO]-	512.153781	209.9
[M+CH3COO]-	526.169431	242.2
[M+Na-2H]-	488.130246	196.3
[M]+	467.15503142	197.2
[M]-	467.15612858	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.162856

195.9

[M+Na]+

490.144798

204.3

[M-H]-

466.148304

202.7

[M+NH4]+

485.189403

206.3

[M+K]+

506.118738

209.7

[M+H-H2O]+

450.152840

191.3

[M+HCOO]-

512.153781

209.9

[M+CH3COO]-

526.169431

242.2

[M+Na-2H]-

488.130246

196.3

[M]+

467.15503142

197.2

[M]-

467.15612858

197.2

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

71295-35-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe