PubChemLite - Rodatristat ethyl (C29H31ClF3N5O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1

InChI

InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1

InChIKey

TZSZZENYCISATO-WIOPSUGQSA-N

Compound name

ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-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]+	590.21398	230.3
[M+Na]+	612.19592	238.1
[M+NH4]+	607.24052	233.2
[M+K]+	628.16986	233.1
[M-H]-	588.19942	230.7
[M+Na-2H]-	610.18137	235.5
[M]+	589.20615	231.3
[M]-	589.20725	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.21398

230.3

[M+Na]+

612.19592

238.1

[M+NH4]+

607.24052

233.2

[M+K]+

628.16986

233.1

[M-H]-

588.19942

230.7

[M+Na-2H]-

610.18137

235.5

[M]+

589.20615

231.3

[M]-

589.20725

231.3

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

Rodatristat ethyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe