PubChemLite - Cp-195543 (C24H19F3O4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](C2=C(O1)C=C(C=C2)C3=C(C=CC(=C3)C(F)(F)F)C(=O)O)O)CC4=CC=CC=C4

InChI

InChI=1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1

InChIKey

NZQDWKCNBOELAI-KSFYIVLOSA-N

Compound name

2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-4-(trifluoromethyl)benzoic acid

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]+	429.13082	201.1
[M+Na]+	451.11276	207.8
[M-H]-	427.11626	205.6
[M+NH4]+	446.15736	208.6
[M+K]+	467.08670	202.4
[M+H-H2O]+	411.12080	189.1
[M+HCOO]-	473.12174	211.1
[M+CH3COO]-	487.13739	224.2
[M+Na-2H]-	449.09821	201.4
[M]+	428.12299	196.4
[M]-	428.12409	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.13082

201.1

[M+Na]+

451.11276

207.8

[M-H]-

427.11626

205.6

[M+NH4]+

446.15736

208.6

[M+K]+

467.08670

202.4

[M+H-H2O]+

411.12080

189.1

[M+HCOO]-

473.12174

211.1

[M+CH3COO]-

487.13739

224.2

[M+Na-2H]-

449.09821

201.4

[M]+

428.12299

196.4

[M]-

428.12409

196.4

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

Cp-195543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe