PubChemLite - Schembl13925203 (C39H55N3O6S2)

Structural Information

Molecular Formula

SMILES

CCCCOCC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)COCCCC)CC4=CC=CC=C4

InChI

InChI=1S/C39H55N3O6S2/c1-4-6-27-47-32-36-15-19-38(20-16-36)49(43,44)41-25-11-23-40(31-35-13-9-8-10-14-35)24-12-26-42(30-34(3)29-41)50(45,46)39-21-17-37(18-22-39)33-48-28-7-5-2/h8-10,13-22H,3-7,11-12,23-33H2,1-2H3

InChIKey

VDHZWMRLZDJLTN-UHFFFAOYSA-N

Compound name

9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane

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]+	726.36048	264.5
[M+Na]+	748.34242	263.0
[M-H]-	724.34592	266.9
[M+NH4]+	743.38702	254.7
[M+K]+	764.31636	255.9
[M+H-H2O]+	708.35046	254.9
[M+HCOO]-	770.35140	261.9
[M+CH3COO]-	784.36705	269.4
[M+Na-2H]-	746.32787	260.2
[M]+	725.35265	263.5
[M]-	725.35375	263.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.36048

264.5

[M+Na]+

748.34242

263.0

[M-H]-

724.34592

266.9

[M+NH4]+

743.38702

254.7

[M+K]+

764.31636

255.9

[M+H-H2O]+

708.35046

254.9

[M+HCOO]-

770.35140

261.9

[M+CH3COO]-

784.36705

269.4

[M+Na-2H]-

746.32787

260.2

[M]+

725.35265

263.5

[M]-

725.35375

263.5

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

Schembl13925203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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