CID 16205113

Rnj1lhe5o7

Structural Information

Molecular Formula
C22H25N2O4
SMILES
C[N+]1(CCOCC1)CCCNC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C22H24N2O4/c1-24(11-13-28-14-12-24)10-4-9-23-17-7-8-18(25)20-19(17)21(26)15-5-2-3-6-16(15)22(20)27/h2-3,5-8H,4,9-14H2,1H3,(H-,23,25,26,27)/p+1
InChIKey
SYCPNQVSWYADQU-UHFFFAOYSA-O
Compound name
1-hydroxy-4-[3-(4-methylmorpholin-4-ium-4-yl)propylamino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

80
Patents

381.18143 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.18871 191.1
[M+Na]+ 404.17065 196.7
[M-H]- 380.17415 196.7
[M+NH4]+ 399.21525 202.7
[M+K]+ 420.14459 186.4
[M+H-H2O]+ 364.17869 183.6
[M+HCOO]- 426.17963 203.8
[M+CH3COO]- 440.19528 213.7
[M+Na-2H]- 402.15610 197.8
[M]+ 381.18088 188.0
[M]- 381.18198 188.0
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

patents stripe