CID 119890

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

Structural Information

Molecular Formula
C34H34N2O4
SMILES
CCCCC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)CCCC)C(=O)C5=C(C=CC(=C5C3=O)O)O
InChI
InChI=1S/C34H34N2O4/c1-3-5-7-21-9-13-23(14-10-21)35-25-17-18-26(36-24-15-11-22(12-16-24)8-6-4-2)30-29(25)33(39)31-27(37)19-20-28(38)32(31)34(30)40/h9-20,35-38H,3-8H2,1-2H3
InChIKey
KTEFLEFPDDQMCB-UHFFFAOYSA-N
Compound name
1,4-bis(4-butylanilino)-5,8-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1816
Patents

534.25183 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.25911 234.7
[M+Na]+ 557.24105 239.8
[M-H]- 533.24455 242.7
[M+NH4]+ 552.28565 239.8
[M+K]+ 573.21499 232.1
[M+H-H2O]+ 517.24909 222.4
[M+HCOO]- 579.25003 250.3
[M+CH3COO]- 593.26568 257.2
[M+Na-2H]- 555.22650 233.8
[M]+ 534.25128 236.2
[M]- 534.25238 236.2
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