CID 3085561

1,5-bis(((4-(hydroxymethyl)cyclohexyl)methyl)amino)anthraquinone

Structural Information

Molecular Formula
C30H38N2O4
SMILES
C1CC(CCC1CNC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NCC5CCC(CC5)CO)CO
InChI
InChI=1S/C30H38N2O4/c33-17-21-11-7-19(8-12-21)15-31-25-5-1-3-23-27(25)30(36)24-4-2-6-26(28(24)29(23)35)32-16-20-9-13-22(18-34)14-10-20/h1-6,19-22,31-34H,7-18H2
InChIKey
CPUNIKVPVKHWSS-UHFFFAOYSA-N
Compound name
1,5-bis[[4-(hydroxymethyl)cyclohexyl]methylamino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

490.28317 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.29045 216.4
[M+Na]+ 513.27239 216.0
[M-H]- 489.27589 221.9
[M+NH4]+ 508.31699 222.5
[M+K]+ 529.24633 209.2
[M+H-H2O]+ 473.28043 205.2
[M+HCOO]- 535.28137 225.3
[M+CH3COO]- 549.29702 245.7
[M+Na-2H]- 511.25784 213.8
[M]+ 490.28262 207.7
[M]- 490.28372 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