PubChemLite - 98051-89-9 (C26H34N4O2S2)

Structural Information

Molecular Formula

SMILES

CN1CCCN(CC1)C(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N4CCCN(CC4)C

InChI

InChI=1S/C26H34N4O2S2/c1-27-13-7-15-29(19-17-27)25(31)21-9-3-5-11-23(21)33-34-24-12-6-4-10-22(24)26(32)30-16-8-14-28(2)18-20-30/h3-6,9-12H,7-8,13-20H2,1-2H3

InChIKey

UJDUPFZBBGRXMA-UHFFFAOYSA-N

Compound name

[2-[[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]disulfanyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

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]+	499.21958	223.1
[M+Na]+	521.20152	224.4
[M-H]-	497.20502	229.1
[M+NH4]+	516.24612	224.3
[M+K]+	537.17546	224.2
[M+H-H2O]+	481.20956	211.6
[M+HCOO]-	543.21050	222.3
[M+CH3COO]-	557.22615	225.0
[M+Na-2H]-	519.18697	215.1
[M]+	498.21175	214.7
[M]-	498.21285	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.21958

223.1

[M+Na]+

521.20152

224.4

[M-H]-

497.20502

229.1

[M+NH4]+

516.24612

224.3

[M+K]+

537.17546

224.2

[M+H-H2O]+

481.20956

211.6

[M+HCOO]-

543.21050

222.3

[M+CH3COO]-

557.22615

225.0

[M+Na-2H]-

519.18697

215.1

[M]+

498.21175

214.7

[M]-

498.21285

214.7

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

98051-89-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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