PubChemLite - Didansyl-1-3-diaminopropane (C27H32N4O4S2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCNS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C

InChI

InChI=1S/C27H32N4O4S2/c1-30(2)24-14-5-12-22-20(24)10-7-16-26(22)36(32,33)28-18-9-19-29-37(34,35)27-17-8-11-21-23(27)13-6-15-25(21)31(3)4/h5-8,10-17,28-29H,9,18-19H2,1-4H3

InChIKey

GVQXAPGVWXVSSZ-UHFFFAOYSA-N

Compound name

5-(dimethylamino)-N-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]naphthalene-1-sulfonamide

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]+	541.19378	224.2
[M+Na]+	563.17572	228.4
[M-H]-	539.17922	232.6
[M+NH4]+	558.22032	231.2
[M+K]+	579.14966	223.6
[M+H-H2O]+	523.18376	214.0
[M+HCOO]-	585.18470	236.8
[M+CH3COO]-	599.20035	260.0
[M+Na-2H]-	561.16117	233.1
[M]+	540.18595	232.1
[M]-	540.18705	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.19378

224.2

[M+Na]+

563.17572

228.4

[M-H]-

539.17922

232.6

[M+NH4]+

558.22032

231.2

[M+K]+

579.14966

223.6

[M+H-H2O]+

523.18376

214.0

[M+HCOO]-

585.18470

236.8

[M+CH3COO]-

599.20035

260.0

[M+Na-2H]-

561.16117

233.1

[M]+

540.18595

232.1

[M]-

540.18705

232.1

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

Didansyl-1-3-diaminopropane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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