PubChemLite - 132418-49-6 (C28H27ClN6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NCC(C)C5=CC=CC=C5)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C28H27ClN6S2/c1-17(19-8-4-3-5-9-19)14-31-28(36)34-13-12-21-23(16-34)37-27-25(21)26(20-10-6-7-11-22(20)29)30-15-24-33-32-18(2)35(24)27/h3-11,17H,12-16H2,1-2H3,(H,31,36)

InChIKey

GBKCTOHXZYJZJL-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-(2-phenylpropyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

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]+	547.14998	227.5
[M+Na]+	569.13192	238.1
[M-H]-	545.13542	235.4
[M+NH4]+	564.17652	234.8
[M+K]+	585.10586	232.9
[M+H-H2O]+	529.13996	218.5
[M+HCOO]-	591.14090	228.0
[M+CH3COO]-	605.15655	233.6
[M+Na-2H]-	567.11737	223.6
[M]+	546.14215	230.9
[M]-	546.14325	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.14998

227.5

[M+Na]+

569.13192

238.1

[M-H]-

545.13542

235.4

[M+NH4]+

564.17652

234.8

[M+K]+

585.10586

232.9

[M+H-H2O]+

529.13996

218.5

[M+HCOO]-

591.14090

228.0

[M+CH3COO]-

605.15655

233.6

[M+Na-2H]-

567.11737

223.6

[M]+

546.14215

230.9

[M]-

546.14325

230.9

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

132418-49-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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