CID 188423

Solvent blue 58

Structural Information

Molecular Formula
C30H42N2O2
SMILES
CCCCC(CC)CNC1=C2C(=C(C=C1)NCC(CC)CCCC)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C30H42N2O2/c1-5-9-13-21(7-3)19-31-25-17-18-26(32-20-22(8-4)14-10-6-2)28-27(25)29(33)23-15-11-12-16-24(23)30(28)34/h11-12,15-18,21-22,31-32H,5-10,13-14,19-20H2,1-4H3
InChIKey
ULYAQFDBACQQGC-UHFFFAOYSA-N
Compound name
1,4-bis(2-ethylhexylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

262
Patents

462.32462 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.33190 221.4
[M+Na]+ 485.31384 223.5
[M-H]- 461.31734 224.3
[M+NH4]+ 480.35844 231.4
[M+K]+ 501.28778 217.1
[M+H-H2O]+ 445.32188 211.7
[M+HCOO]- 507.32282 237.2
[M+CH3COO]- 521.33847 249.6
[M+Na-2H]- 483.29929 218.7
[M]+ 462.32407 225.0
[M]- 462.32517 225.0
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

No patent data available for this compound.