PubChemLite - 132418-34-9 (C35H49ClN6S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCNC(=S)N1CCC2=C(C1)SC3=C2C(=NCC4=NN=C(N43)C)C5=CC=CC=C5Cl

InChI

InChI=1S/C35H49ClN6S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-37-35(43)41-23-21-28-30(25-41)44-34-32(28)33(27-19-16-17-20-29(27)36)38-24-31-40-39-26(2)42(31)34/h16-17,19-20H,3-15,18,21-25H2,1-2H3,(H,37,43)

InChIKey

OZWPGLLFPJRYQW-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-N-hexadecyl-3-methyl-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]+	653.32218	257.3
[M+Na]+	675.30412	267.0
[M+NH4]+	670.34872	262.3
[M+K]+	691.27806	256.7
[M-H]-	651.30762	260.0
[M+Na-2H]-	673.28957	257.7
[M]+	652.31435	260.5
[M]-	652.31545	260.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.32218

257.3

[M+Na]+

675.30412

267.0

[M+NH4]+

670.34872

262.3

[M+K]+

691.27806

256.7

[M-H]-

651.30762

260.0

[M+Na-2H]-

673.28957

257.7

[M]+

652.31435

260.5

[M]-

652.31545

260.5

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

132418-34-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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