PubChemLite - Pmid25666693-compound-27 (C21H21ClF2N2O3)

Structural Information

Molecular Formula

SMILES

C1[C@H](CC2=C1C=CC=C2NC(=O)N[C@@H]3CC(OC4=C3C=CC(=C4)Cl)(CF)CF)O

InChI

InChI=1S/C21H21ClF2N2O3/c22-13-4-5-15-18(9-21(10-23,11-24)29-19(15)7-13)26-20(28)25-17-3-1-2-12-6-14(27)8-16(12)17/h1-5,7,14,18,27H,6,8-11H2,(H2,25,26,28)/t14-,18-/m1/s1

InChIKey

UKGBTQWQSDNAQR-RDTXWAMCSA-N

Compound name

1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-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]+	423.12816	196.4
[M+Na]+	445.11010	203.9
[M-H]-	421.11360	201.1
[M+NH4]+	440.15470	210.8
[M+K]+	461.08404	197.6
[M+H-H2O]+	405.11814	188.0
[M+HCOO]-	467.11908	207.0
[M+CH3COO]-	481.13473	204.8
[M+Na-2H]-	443.09555	197.5
[M]+	422.12033	195.1
[M]-	422.12143	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.12816

196.4

[M+Na]+

445.11010

203.9

[M-H]-

421.11360

201.1

[M+NH4]+

440.15470

210.8

[M+K]+

461.08404

197.6

[M+H-H2O]+

405.11814

188.0

[M+HCOO]-

467.11908

207.0

[M+CH3COO]-

481.13473

204.8

[M+Na-2H]-

443.09555

197.5

[M]+

422.12033

195.1

[M]-

422.12143

195.1

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

Pmid25666693-compound-27

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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