CID 78564

9,10-anthracenedione, 1,4-bis[[4-(1,1-dimethylethyl)phenyl]amino]-5,8-dihydroxy-

Structural Information

Molecular Formula
C34H34N2O4
SMILES
CC(C)(C)C1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)C(C)(C)C)C(=O)C5=C(C=CC(=C5C3=O)O)O
InChI
InChI=1S/C34H34N2O4/c1-33(2,3)19-7-11-21(12-8-19)35-23-15-16-24(36-22-13-9-20(10-14-22)34(4,5)6)28-27(23)31(39)29-25(37)17-18-26(38)30(29)32(28)40/h7-18,35-38H,1-6H3
InChIKey
KWBCXNHXXWZCMM-UHFFFAOYSA-N
Compound name
1,4-bis(4-tert-butylanilino)-5,8-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

54
Patents

534.25183 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.25911 236.0
[M+Na]+ 557.24105 241.7
[M-H]- 533.24455 244.7
[M+NH4]+ 552.28565 241.5
[M+K]+ 573.21499 236.1
[M+H-H2O]+ 517.24909 225.2
[M+HCOO]- 579.25003 248.4
[M+CH3COO]- 593.26568 257.2
[M+Na-2H]- 555.22650 237.7
[M]+ 534.25128 236.6
[M]- 534.25238 236.6
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

patents stripe