PubChemLite - Rolapitant (C25H26F6N2O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4

InChI

InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1

InChIKey

FIVSJYGQAIEMOC-ZGNKEGEESA-N

Compound name

(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one

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]+	501.19713	217.8
[M+Na]+	523.17907	222.9
[M-H]-	499.18257	215.7
[M+NH4]+	518.22367	225.8
[M+K]+	539.15301	214.7
[M+H-H2O]+	483.18711	203.5
[M+HCOO]-	545.18805	219.0
[M+CH3COO]-	559.20370	231.3
[M+Na-2H]-	521.16452	214.6
[M]+	500.18930	203.3
[M]-	500.19040	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19713

217.8

[M+Na]+

523.17907

222.9

[M-H]-

499.18257

215.7

[M+NH4]+

518.22367

225.8

[M+K]+

539.15301

214.7

[M+H-H2O]+

483.18711

203.5

[M+HCOO]-

545.18805

219.0

[M+CH3COO]-

559.20370

231.3

[M+Na-2H]-

521.16452

214.6

[M]+

500.18930

203.3

[M]-

500.19040

203.3

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

Rolapitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe