PubChemLite - 1883863-52-2 (C34H31ClN8O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C

InChI

InChI=1S/C34H31ClN8O5S/c1-16-17(2)49-34-27(16)29(19-7-9-20(35)10-8-19)38-23(30-41-40-18(3)42(30)34)15-26(45)37-14-13-36-22-6-4-5-21-28(22)33(48)43(32(21)47)24-11-12-25(44)39-31(24)46/h4-10,23-24,36H,11-15H2,1-3H3,(H,37,45)(H,39,44,46)/t23-,24?/m0/s1

InChIKey

CZRLOIDJCMKJHE-UXMRNZNESA-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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]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]+	699.18998	268.1
[M+Na]+	721.17192	277.2
[M-H]-	697.17542	279.2
[M+NH4]+	716.21652	268.5
[M+K]+	737.14586	274.2
[M+H-H2O]+	681.17996	257.8
[M+HCOO]-	743.18090	270.4
[M+CH3COO]-	757.19655	271.4
[M+Na-2H]-	719.15737	258.4
[M]+	698.18215	273.4
[M]-	698.18325	273.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.18998

268.1

[M+Na]+

721.17192

277.2

[M-H]-

697.17542

279.2

[M+NH4]+

716.21652

268.5

[M+K]+

737.14586

274.2

[M+H-H2O]+

681.17996

257.8

[M+HCOO]-

743.18090

270.4

[M+CH3COO]-

757.19655

271.4

[M+Na-2H]-

719.15737

258.4

[M]+

698.18215

273.4

[M]-

698.18325

273.4

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

1883863-52-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe