CID 3085556

9,10-anthracenedione, 1,4-bis[[[4-(hydroxymethyl)cyclohexyl]methyl]amino]-

Structural Information

Molecular Formula
C30H38N2O4
SMILES
C1CC(CCC1CNC2=C3C(=C(C=C2)NCC4CCC(CC4)CO)C(=O)C5=CC=CC=C5C3=O)CO
InChI
InChI=1S/C30H38N2O4/c33-17-21-9-5-19(6-10-21)15-31-25-13-14-26(32-16-20-7-11-22(18-34)12-8-20)28-27(25)29(35)23-3-1-2-4-24(23)30(28)36/h1-4,13-14,19-22,31-34H,5-12,15-18H2
InChIKey
WYCMPIOTZTUXJF-UHFFFAOYSA-N
Compound name
1,4-bis[[4-(hydroxymethyl)cyclohexyl]methylamino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

490.28317 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.290446 216.4
[M+Na]+ 513.272388 216.0
[M-H]- 489.275894 221.9
[M+NH4]+ 508.316993 222.5
[M+K]+ 529.246328 209.2
[M+H-H2O]+ 473.280430 205.2
[M+HCOO]- 535.281371 225.3
[M+CH3COO]- 549.297021 245.7
[M+Na-2H]- 511.257836 213.8
[M]+ 490.28262142 207.7
[M]- 490.28371858 207.7
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