PubChemLite - Taragarestrant (C25H25Cl2FN2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C([C@H](N1CC(C)(C)F)C3=C(C=C(C=C3Cl)/C=C/C(=O)O)Cl)NC4=CC=CC=C24

InChI

InChI=1S/C25H25Cl2FN2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1

InChIKey

PSJRZBBUWGIUPM-BBNFHIFMSA-N

Compound name

(E)-3-[3,5-dichloro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic 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]+	475.13500	215.3
[M+Na]+	497.11694	225.3
[M-H]-	473.12044	216.9
[M+NH4]+	492.16154	225.2
[M+K]+	513.09088	214.9
[M+H-H2O]+	457.12498	206.9
[M+HCOO]-	519.12592	216.2
[M+CH3COO]-	533.14157	232.4
[M+Na-2H]-	495.10239	211.8
[M]+	474.12717	218.0
[M]-	474.12827	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.13500

215.3

[M+Na]+

497.11694

225.3

[M-H]-

473.12044

216.9

[M+NH4]+

492.16154

225.2

[M+K]+

513.09088

214.9

[M+H-H2O]+

457.12498

206.9

[M+HCOO]-

519.12592

216.2

[M+CH3COO]-

533.14157

232.4

[M+Na-2H]-

495.10239

211.8

[M]+

474.12717

218.0

[M]-

474.12827

218.0

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

Taragarestrant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe