CID 117118

9,10-anthracenedione, 1,5-bis[[4-(pentyloxy)phenyl]amino]-

Structural Information

Molecular Formula
C36H38N2O4
SMILES
CCCCCOC1=CC=C(C=C1)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=CC=C(C=C5)OCCCCC
InChI
InChI=1S/C36H38N2O4/c1-3-5-7-23-41-27-19-15-25(16-20-27)37-31-13-9-11-29-33(31)35(39)30-12-10-14-32(34(30)36(29)40)38-26-17-21-28(22-18-26)42-24-8-6-4-2/h9-22,37-38H,3-8,23-24H2,1-2H3
InChIKey
LZAWOWSBLQZKOH-UHFFFAOYSA-N
Compound name
1,5-bis(4-pentoxyanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

562.28314 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.29042 242.4
[M+Na]+ 585.27236 245.6
[M-H]- 561.27586 251.7
[M+NH4]+ 580.31696 246.9
[M+K]+ 601.24630 238.4
[M+H-H2O]+ 545.28040 228.3
[M+HCOO]- 607.28134 260.2
[M+CH3COO]- 621.29699 263.8
[M+Na-2H]- 583.25781 242.4
[M]+ 562.28259 246.7
[M]- 562.28369 246.7
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