PubChemLite - Pmid25666693-compound-28 (C22H21F5N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H21F5N2O3/c23-10-21(11-24)9-18(15-5-4-13(22(25,26)27)7-19(15)32-21)29-20(31)28-17-3-1-2-12-6-14(30)8-16(12)17/h1-5,7,14,18,30H,6,8-11H2,(H2,28,29,31)/t14-,18-/m1/s1

InChIKey

PPTIROVBLCDDBO-RDTXWAMCSA-N

Compound name

1-[(4R)-2,2-bis(fluoromethyl)-7-(trifluoromethyl)-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]+	457.15453	203.8
[M+Na]+	479.13647	210.8
[M-H]-	455.13997	204.7
[M+NH4]+	474.18107	215.8
[M+K]+	495.11041	205.1
[M+H-H2O]+	439.14451	192.5
[M+HCOO]-	501.14545	213.6
[M+CH3COO]-	515.16110	234.0
[M+Na-2H]-	477.12192	204.3
[M]+	456.14670	196.5
[M]-	456.14780	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.15453

203.8

[M+Na]+

479.13647

210.8

[M-H]-

455.13997

204.7

[M+NH4]+

474.18107

215.8

[M+K]+

495.11041

205.1

[M+H-H2O]+

439.14451

192.5

[M+HCOO]-

501.14545

213.6

[M+CH3COO]-

515.16110

234.0

[M+Na-2H]-

477.12192

204.3

[M]+

456.14670

196.5

[M]-

456.14780

196.5

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

Pmid25666693-compound-28

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe