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	255.8
[M+Na]+	675.30412	261.8
[M-H]-	651.30762	258.6
[M+NH4]+	670.34872	259.3
[M+K]+	691.27806	255.0
[M+H-H2O]+	635.31216	245.0
[M+HCOO]-	697.31310	253.4
[M+CH3COO]-	711.32875	258.1
[M+Na-2H]-	673.28957	247.8
[M]+	652.31435	263.0
[M]-	652.31545	263.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.32218

255.8

[M+Na]+

675.30412

261.8

[M-H]-

651.30762

258.6

[M+NH4]+

670.34872

259.3

[M+K]+

691.27806

255.0

[M+H-H2O]+

635.31216

245.0

[M+HCOO]-

697.31310

253.4

[M+CH3COO]-

711.32875

258.1

[M+Na-2H]-

673.28957

247.8

[M]+

652.31435

263.0

[M]-

652.31545

263.0

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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