PubChemLite - Fosrolapitant (C27H29F6N2O8P)

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)CN2C(=O)OCOP(=O)(O)O)C4=CC=CC=C4

InChI

InChI=1S/C27H29F6N2O8P/c1-17(18-11-20(26(28,29)30)13-21(12-18)27(31,32)33)41-15-25(19-5-3-2-4-6-19)10-9-24(8-7-22(36)34-24)14-35(25)23(37)42-16-43-44(38,39)40/h2-6,11-13,17H,7-10,14-16H2,1H3,(H,34,36)(H2,38,39,40)/t17-,24-,25-/m1/s1

InChIKey

PKXQGSOAMISYFP-LJXNEXSDSA-N

Compound name

phosphonooxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate

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]+	655.16384	242.2
[M+Na]+	677.14578	244.1
[M-H]-	653.14928	237.9
[M+NH4]+	672.19038	243.1
[M+K]+	693.11972	241.8
[M+H-H2O]+	637.15382	227.5
[M+HCOO]-	699.15476	244.7
[M+CH3COO]-	713.17041	254.4
[M+Na-2H]-	675.13123	239.2
[M]+	654.15601	233.3
[M]-	654.15711	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.16384

242.2

[M+Na]+

677.14578

244.1

[M-H]-

653.14928

237.9

[M+NH4]+

672.19038

243.1

[M+K]+

693.11972

241.8

[M+H-H2O]+

637.15382

227.5

[M+HCOO]-

699.15476

244.7

[M+CH3COO]-

713.17041

254.4

[M+Na-2H]-

675.13123

239.2

[M]+

654.15601

233.3

[M]-

654.15711

233.3

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

Fosrolapitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe