PubChemLite - 78010-22-7 (C40H42N4O2S2)

Structural Information

Molecular Formula

SMILES

C1N(CCN(C1)C(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N4CCN(CC4)C/C=C/C5=CC=CC=C5)C/C=C/C6=CC=CC=C6

InChI

InChI=1S/C40H42N4O2S2/c45-39(43-29-25-41(26-30-43)23-11-17-33-13-3-1-4-14-33)35-19-7-9-21-37(35)47-48-38-22-10-8-20-36(38)40(46)44-31-27-42(28-32-44)24-12-18-34-15-5-2-6-16-34/h1-22H,23-32H2/b17-11+,18-12+

InChIKey

MEVMWMDOFRFJJQ-JYFOCSDGSA-N

Compound name

[2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]disulfanyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-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]+	675.28218	254.4
[M+Na]+	697.26412	253.1
[M-H]-	673.26762	261.9
[M+NH4]+	692.30872	247.1
[M+K]+	713.23806	241.0
[M+H-H2O]+	657.27216	239.2
[M+HCOO]-	719.27310	251.3
[M+CH3COO]-	733.28875	253.4
[M+Na-2H]-	695.24957	247.7
[M]+	674.27435	247.4
[M]-	674.27545	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.28218

254.4

[M+Na]+

697.26412

253.1

[M-H]-

673.26762

261.9

[M+NH4]+

692.30872

247.1

[M+K]+

713.23806

241.0

[M+H-H2O]+

657.27216

239.2

[M+HCOO]-

719.27310

251.3

[M+CH3COO]-

733.28875

253.4

[M+Na-2H]-

695.24957

247.7

[M]+

674.27435

247.4

[M]-

674.27545

247.4

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

78010-22-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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