PubChemLite - 145232-74-2 (C30H29N3O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCNC(=S)NC(=O)C2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)CC5=CC=CC=C5

InChI

InChI=1S/C30H29N3O3S/c34-27-23-8-4-5-9-24(23)28(35)26-18-22(10-11-25(26)27)29(36)32-30(37)31-15-12-20-13-16-33(17-14-20)19-21-6-2-1-3-7-21/h1-11,18,20H,12-17,19H2,(H2,31,32,36,37)

InChIKey

VHDFFGGLZGBTQV-UHFFFAOYSA-N

Compound name

N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-9,10-dioxoanthracene-2-carboxamide

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]+	512.20024	219.4
[M+Na]+	534.18218	221.3
[M-H]-	510.18568	226.5
[M+NH4]+	529.22678	224.9
[M+K]+	550.15612	213.7
[M+H-H2O]+	494.19022	207.9
[M+HCOO]-	556.19116	228.0
[M+CH3COO]-	570.20681	224.0
[M+Na-2H]-	532.16763	219.1
[M]+	511.19241	216.4
[M]-	511.19351	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.20024

219.4

[M+Na]+

534.18218

221.3

[M-H]-

510.18568

226.5

[M+NH4]+

529.22678

224.9

[M+K]+

550.15612

213.7

[M+H-H2O]+

494.19022

207.9

[M+HCOO]-

556.19116

228.0

[M+CH3COO]-

570.20681

224.0

[M+Na-2H]-

532.16763

219.1

[M]+

511.19241

216.4

[M]-

511.19351

216.4

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

145232-74-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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