PubChemLite - Pmid25666693-compound-29 (C21H22F2N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22F2N2O3/c1-21(2)10-17(13-6-7-15(22)18(23)19(13)28-21)25-20(27)24-16-5-3-4-11-8-12(26)9-14(11)16/h3-7,12,17,26H,8-10H2,1-2H3,(H2,24,25,27)/t12-,17-/m1/s1

InChIKey

YOPCFYQBNUSQMJ-SJKOYZFVSA-N

Compound name

1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2R)-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]+	389.16713	190.1
[M+Na]+	411.14907	197.7
[M-H]-	387.15257	195.5
[M+NH4]+	406.19367	205.3
[M+K]+	427.12301	193.0
[M+H-H2O]+	371.15711	181.3
[M+HCOO]-	433.15805	205.1
[M+CH3COO]-	447.17370	199.3
[M+Na-2H]-	409.13452	191.0
[M]+	388.15930	186.7
[M]-	388.16040	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.16713

190.1

[M+Na]+

411.14907

197.7

[M-H]-

387.15257

195.5

[M+NH4]+

406.19367

205.3

[M+K]+

427.12301

193.0

[M+H-H2O]+

371.15711

181.3

[M+HCOO]-

433.15805

205.1

[M+CH3COO]-

447.17370

199.3

[M+Na-2H]-

409.13452

191.0

[M]+

388.15930

186.7

[M]-

388.16040

186.7

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

Pmid25666693-compound-29

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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