Birabresib (C25H22ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C

InChI

InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1

InChIKey

GNMUEVRJHCWKTO-FQEVSTJZSA-N

Compound name

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide

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]+	492.125576	221.7
[M+Na]+	514.107518	234.2
[M-H]-	490.111024	230.9
[M+NH4]+	509.152123	230.6
[M+K]+	530.081458	230.4
[M+H-H2O]+	474.115560	212.2
[M+HCOO]-	536.116501	230.8
[M+CH3COO]-	550.132151	230.1
[M+Na-2H]-	512.092966	217.9
[M]+	491.11775142	228.1
[M]-	491.11884858	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.125576

221.7

[M+Na]+

514.107518

234.2

[M-H]-

490.111024

230.9

[M+NH4]+

509.152123

230.6

[M+K]+

530.081458

230.4

[M+H-H2O]+

474.115560

212.2

[M+HCOO]-

536.116501

230.8

[M+CH3COO]-

550.132151

230.1

[M+Na-2H]-

512.092966

217.9

[M]+

491.11775142

228.1

[M]-

491.11884858

228.1

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

Birabresib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe