PubChemLite - Chembl3897316 (C22H20F3NO5)

Structural Information

Molecular Formula

SMILES

CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)C(F)(F)F)O)O

InChI

InChI=1S/C22H20F3NO5/c1-26-7-6-13(17(30)10-26)19-14(27)8-15(28)20-16(29)9-18(31-21(19)20)11-2-4-12(5-3-11)22(23,24)25/h2-5,8-9,13,17,27-28,30H,6-7,10H2,1H3/t13-,17+/m0/s1

InChIKey

DVFJGRYENKMQBH-SUMWQHHRSA-N

Compound name

5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]chromen-4-one

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]+	436.13664	204.0
[M+Na]+	458.11858	212.8
[M-H]-	434.12208	206.8
[M+NH4]+	453.16318	210.0
[M+K]+	474.09252	207.4
[M+H-H2O]+	418.12662	191.9
[M+HCOO]-	480.12756	211.3
[M+CH3COO]-	494.14321	225.0
[M+Na-2H]-	456.10403	203.1
[M]+	435.12881	199.3
[M]-	435.12991	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.13664

204.0

[M+Na]+

458.11858

212.8

[M-H]-

434.12208

206.8

[M+NH4]+

453.16318

210.0

[M+K]+

474.09252

207.4

[M+H-H2O]+

418.12662

191.9

[M+HCOO]-

480.12756

211.3

[M+CH3COO]-

494.14321

225.0

[M+Na-2H]-

456.10403

203.1

[M]+

435.12881

199.3

[M]-

435.12991

199.3

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

Chembl3897316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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