CID 386880

Nsc679738

Structural Information

Molecular Formula
C42H50O4
SMILES
CC(C)(C)C1=CC(C=C(C1=O)C(C)(C)C)(C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5(C=C(C(=O)C(=C5)C(C)(C)C)C(C)(C)C)O)O
InChI
InChI=1S/C42H50O4/c1-37(2,3)29-21-41(45,22-30(35(29)43)38(4,5)6)33-25-17-13-15-19-27(25)34(28-20-16-14-18-26(28)33)42(46)23-31(39(7,8)9)36(44)32(24-42)40(10,11)12/h13-24,45-46H,1-12H3
InChIKey
UPMFBCDDRXWCKE-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-[10-(3,5-ditert-butyl-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)anthracen-9-yl]-4-hydroxycyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.3709 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.37818 256.0
[M+Na]+ 641.36012 262.6
[M-H]- 617.36362 264.3
[M+NH4]+ 636.40472 263.1
[M+K]+ 657.33406 258.5
[M+H-H2O]+ 601.36816 245.8
[M+HCOO]- 663.36910 260.4
[M+CH3COO]- 677.38475 267.3
[M+Na-2H]- 639.34557 258.7
[M]+ 618.37035 259.9
[M]- 618.37145 259.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.