PubChemLite - 12769-22-1 (C40H48N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2(CCCCC2)C3=CC(=C(C=C3)N=NC4=C(C=CC(=C4)C(C)(C)C)O)C)N=NC5=C(C=CC(=C5)C(C)(C)C)O

InChI

InChI=1S/C40H48N4O2/c1-26-22-30(12-16-32(26)41-43-34-24-28(38(3,4)5)14-18-36(34)45)40(20-10-9-11-21-40)31-13-17-33(27(2)23-31)42-44-35-25-29(39(6,7)8)15-19-37(35)46/h12-19,22-25,45-46H,9-11,20-21H2,1-8H3

InChIKey

GDGMMJXIBFGSIP-UHFFFAOYSA-N

Compound name

4-tert-butyl-2-[[4-[1-[4-[(5-tert-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	257.5
[M+Na]+	639.36697	259.7
[M-H]-	615.37047	273.6
[M+NH4]+	634.41157	260.8
[M+K]+	655.34091	255.1
[M+H-H2O]+	599.37501	242.8
[M+HCOO]-	661.37595	275.8
[M+CH3COO]-	675.39160	281.8
[M+Na-2H]-	637.35242	257.3
[M]+	616.37720	257.1
[M]-	616.37830	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.38503

257.5

[M+Na]+

639.36697

259.7

[M-H]-

615.37047

273.6

[M+NH4]+

634.41157

260.8

[M+K]+

655.34091

255.1

[M+H-H2O]+

599.37501

242.8

[M+HCOO]-

661.37595

275.8

[M+CH3COO]-

675.39160

281.8

[M+Na-2H]-

637.35242

257.3

[M]+

616.37720

257.1

[M]-

616.37830

257.1

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

12769-22-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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