PubChemLite - 9025-57-4 (C34H50N4O2)

Structural Information

Molecular Formula

SMILES

CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC2=CC=CC=C2)CC3=CC=CC=C3

InChI

InChI=1S/C34H48N4O2/c1-5-37(6-2,27-29-17-11-9-12-18-29)23-15-21-35-31-25-34(40)32(26-33(31)39)36-22-16-24-38(7-3,8-4)28-30-19-13-10-14-20-30/h9-14,17-20,25-26H,5-8,15-16,21-24,27-28H2,1-4H3/p+2

InChIKey

YERABYSOHUZTPQ-UHFFFAOYSA-P

Compound name

benzyl-[3-[[4-[3-[benzyl(diethyl)azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl]-diethylazanium

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]+	547.40068	239.3
[M+Na]+	569.38262	237.2
[M-H]-	545.38612	248.5
[M+NH4]+	564.42722	243.1
[M+K]+	585.35656	220.4
[M+H-H2O]+	529.39066	231.8
[M+HCOO]-	591.39160	259.1
[M+CH3COO]-	605.40725	254.5
[M+Na-2H]-	567.36807	246.0
[M]+	546.39285	239.7
[M]-	546.39395	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.40068

239.3

[M+Na]+

569.38262

237.2

[M-H]-

545.38612

248.5

[M+NH4]+

564.42722

243.1

[M+K]+

585.35656

220.4

[M+H-H2O]+

529.39066

231.8

[M+HCOO]-

591.39160

259.1

[M+CH3COO]-

605.40725

254.5

[M+Na-2H]-

567.36807

246.0

[M]+

546.39285

239.7

[M]-

546.39395

239.7

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

9025-57-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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