PubChemLite - Pmid25666693-compound-30 (C21H22ClFN2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22ClFN2O3/c1-21(2)10-17(13-6-7-15(23)18(22)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+/m0/s1

InChIKey

NXZOBNXJGCHNTQ-YVEFUNNKSA-N

Compound name

1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-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]+	405.13758	194.5
[M+Na]+	427.11952	202.9
[M-H]-	403.12302	201.0
[M+NH4]+	422.16412	210.0
[M+K]+	443.09346	197.1
[M+H-H2O]+	387.12756	187.5
[M+HCOO]-	449.12850	206.1
[M+CH3COO]-	463.14415	203.9
[M+Na-2H]-	425.10497	195.5
[M]+	404.12975	194.7
[M]-	404.13085	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.13758

194.5

[M+Na]+

427.11952

202.9

[M-H]-

403.12302

201.0

[M+NH4]+

422.16412

210.0

[M+K]+

443.09346

197.1

[M+H-H2O]+

387.12756

187.5

[M+HCOO]-

449.12850

206.1

[M+CH3COO]-

463.14415

203.9

[M+Na-2H]-

425.10497

195.5

[M]+

404.12975

194.7

[M]-

404.13085

194.7

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

Pmid25666693-compound-30

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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