PubChemLite - Pmid25666693-compound-26 (C22H23F3N2O4)

Structural Information

Molecular Formula

SMILES

CC1(C[C@H](C2=C(O1)C(=CC=C2)OC(F)(F)F)NC(=O)NC3=CC=CC4=C3C[C@H](C4)O)C

InChI

InChI=1S/C22H23F3N2O4/c1-21(2)11-17(14-6-4-8-18(19(14)31-21)30-22(23,24)25)27-20(29)26-16-7-3-5-12-9-13(28)10-15(12)16/h3-8,13,17,28H,9-11H2,1-2H3,(H2,26,27,29)/t13-,17+/m0/s1

InChIKey

VGEBXDOPNDGVPV-SUMWQHHRSA-N

Compound name

1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea

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]+	437.16826	200.1
[M+Na]+	459.15020	206.5
[M-H]-	435.15370	203.7
[M+NH4]+	454.19480	212.9
[M+K]+	475.12414	202.7
[M+H-H2O]+	419.15824	190.6
[M+HCOO]-	481.15918	212.1
[M+CH3COO]-	495.17483	231.0
[M+Na-2H]-	457.13565	202.2
[M]+	436.16043	196.4
[M]-	436.16153	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.16826

200.1

[M+Na]+

459.15020

206.5

[M-H]-

435.15370

203.7

[M+NH4]+

454.19480

212.9

[M+K]+

475.12414

202.7

[M+H-H2O]+

419.15824

190.6

[M+HCOO]-

481.15918

212.1

[M+CH3COO]-

495.17483

231.0

[M+Na-2H]-

457.13565

202.2

[M]+

436.16043

196.4

[M]-

436.16153

196.4

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

Pmid25666693-compound-26

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe