PubChemLite - Telotristat (C25H22ClF3N6O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)[C@H](C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)N)N

InChI

InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1

InChIKey

NCLGDOBQAWBXRA-PGRDOPGGSA-N

Compound name

(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

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]+	547.14668	222.3
[M+Na]+	569.12862	229.2
[M-H]-	545.13212	225.4
[M+NH4]+	564.17322	222.3
[M+K]+	585.10256	221.4
[M+H-H2O]+	529.13666	208.2
[M+HCOO]-	591.13760	228.6
[M+CH3COO]-	605.15325	250.3
[M+Na-2H]-	567.11407	218.4
[M]+	546.13885	221.1
[M]-	546.13995	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.14668

222.3

[M+Na]+

569.12862

229.2

[M-H]-

545.13212

225.4

[M+NH4]+

564.17322

222.3

[M+K]+

585.10256

221.4

[M+H-H2O]+

529.13666

208.2

[M+HCOO]-

591.13760

228.6

[M+CH3COO]-

605.15325

250.3

[M+Na-2H]-

567.11407

218.4

[M]+

546.13885

221.1

[M]-

546.13995

221.1

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

Telotristat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe