1349719-98-7 (C27H34ClN7OS)

Structural Information

Molecular Formula

SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCN4CCN(CC4)C)C5=CC=C(C=C5)Cl)C

InChI

InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1

InChIKey

PKQXLRYFPSZKDU-QFIPXVFZSA-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-[3-(4-methylpiperazin-1-yl)propyl]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]+	540.230676	233.4
[M+Na]+	562.212618	243.2
[M-H]-	538.216124	239.7
[M+NH4]+	557.257223	238.4
[M+K]+	578.186558	238.5
[M+H-H2O]+	522.220660	220.3
[M+HCOO]-	584.221601	236.7
[M+CH3COO]-	598.237251	238.9
[M+Na-2H]-	560.198066	226.0
[M]+	539.22285142	237.4
[M]-	539.22394858	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.230676

233.4

[M+Na]+

562.212618

243.2

[M-H]-

538.216124

239.7

[M+NH4]+

557.257223

238.4

[M+K]+

578.186558

238.5

[M+H-H2O]+

522.220660

220.3

[M+HCOO]-

584.221601

236.7

[M+CH3COO]-

598.237251

238.9

[M+Na-2H]-

560.198066

226.0

[M]+

539.22285142

237.4

[M]-

539.22394858

237.4

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

1349719-98-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe