PubChemLite - 68239-78-1 (C40H48N4O2)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC(=C(C=C1)O)N=NC2=C(C=C(C=C2)C3(CCCCC3)C4=CC(=C(C=C4)N=NC5=C(C=CC(=C5)CCCC)O)C)C

InChI

InChI=1S/C40H48N4O2/c1-5-7-12-30-14-20-38(45)36(26-30)43-41-34-18-16-32(24-28(34)3)40(22-10-9-11-23-40)33-17-19-35(29(4)25-33)42-44-37-27-31(13-8-6-2)15-21-39(37)46/h14-21,24-27,45-46H,5-13,22-23H2,1-4H3

InChIKey

WLTXMUDEAUCYGL-UHFFFAOYSA-N

Compound name

4-butyl-2-[[4-[1-[4-[(5-butyl-2-hydroxyphenyl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]phenol

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]+	617.38503	259.2
[M+Na]+	639.36697	260.6
[M-H]-	615.37047	274.6
[M+NH4]+	634.41157	262.1
[M+K]+	655.34091	253.9
[M+H-H2O]+	599.37501	242.9
[M+HCOO]-	661.37595	280.6
[M+CH3COO]-	675.39160	281.9
[M+Na-2H]-	637.35242	256.1
[M]+	616.37720	259.6
[M]-	616.37830	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.38503

259.2

[M+Na]+

639.36697

260.6

[M-H]-

615.37047

274.6

[M+NH4]+

634.41157

262.1

[M+K]+

655.34091

253.9

[M+H-H2O]+

599.37501

242.9

[M+HCOO]-

661.37595

280.6

[M+CH3COO]-

675.39160

281.9

[M+Na-2H]-

637.35242

256.1

[M]+

616.37720

259.6

[M]-

616.37830

259.6

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

68239-78-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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