PubChemLite - 32406-64-7 (C30H39N7S2)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)NC(=S)NNC4=C(NC5=CC=CC=C54)/N=N/C(=S)NC67CC8CC(C6)CC(C8)C7

InChI

InChI=1S/C30H39N7S2/c38-27(32-29-11-17-5-18(12-29)7-19(6-17)13-29)36-34-25-23-3-1-2-4-24(23)31-26(25)35-37-28(39)33-30-14-20-8-21(15-30)10-22(9-20)16-30/h1-4,17-22,31,34H,5-16H2,(H,33,39)(H2,32,36,38)/b37-35+

InChIKey

YKNPLJWBLVQZTH-MHAUTQJVSA-N

Compound name

1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea

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]+	562.27808	149.7
[M+Na]+	584.26002	139.6
[M-H]-	560.26352	137.6
[M+NH4]+	579.30462	163.4
[M+K]+	600.23396	138.4
[M+H-H2O]+	544.26806	139.5
[M+HCOO]-	606.26900	136.9
[M+CH3COO]-	620.28465	148.6
[M+Na-2H]-	582.24547	169.1
[M]+	561.27025	150.1
[M]-	561.27135	150.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.27808

149.7

[M+Na]+

584.26002

139.6

[M-H]-

560.26352

137.6

[M+NH4]+

579.30462

163.4

[M+K]+

600.23396

138.4

[M+H-H2O]+

544.26806

139.5

[M+HCOO]-

606.26900

136.9

[M+CH3COO]-

620.28465

148.6

[M+Na-2H]-

582.24547

169.1

[M]+

561.27025

150.1

[M]-

561.27135

150.1

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

32406-64-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe