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

226
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

literature stripe

Patent stripe

patents stripe