Motugivatrep (C22H20F3NO3)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C[C@@H]1O)C(=CC=C2)NC(=O)/C=C/3\CCOC4=C3C=CC(=C4)C(F)(F)F

InChI

InChI=1S/C22H20F3NO3/c23-22(24,25)15-5-7-17-14(8-9-29-20(17)11-15)10-21(28)26-19-3-1-2-13-4-6-16(27)12-18(13)19/h1-3,5,7,10-11,16,27H,4,6,8-9,12H2,(H,26,28)/b14-10+/t16-/m1/s1

InChIKey

MAWBBYZCTDJMDD-HFQYIWAZSA-N

Compound name

(2E)-N-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]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]+	404.146806	193.4
[M+Na]+	426.128748	198.4
[M-H]-	402.132254	195.8
[M+NH4]+	421.173353	203.4
[M+K]+	442.102688	192.8
[M+H-H2O]+	386.136790	182.2
[M+HCOO]-	448.137731	202.2
[M+CH3COO]-	462.153381	222.7
[M+Na-2H]-	424.114196	195.2
[M]+	403.13898142	184.9
[M]-	403.14007858	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.146806

193.4

[M+Na]+

426.128748

198.4

[M-H]-

402.132254

195.8

[M+NH4]+

421.173353

203.4

[M+K]+

442.102688

192.8

[M+H-H2O]+

386.136790

182.2

[M+HCOO]-

448.137731

202.2

[M+CH3COO]-

462.153381

222.7

[M+Na-2H]-

424.114196

195.2

[M]+

403.13898142

184.9

[M]-

403.14007858

184.9

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

Motugivatrep

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe