CID 106355

Einecs 268-127-6

Structural Information

Molecular Formula
C23H24N2O4
SMILES
C1CCC(CC1)NC2=C3C(=C(C=C2)NCCC(=O)O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C23H24N2O4/c26-19(27)12-13-24-17-10-11-18(25-14-6-2-1-3-7-14)21-20(17)22(28)15-8-4-5-9-16(15)23(21)29/h4-5,8-11,14,24-25H,1-3,6-7,12-13H2,(H,26,27)
InChIKey
XYEVKYLQCGMFEH-UHFFFAOYSA-N
Compound name
3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1736 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.18088 188.9
[M+Na]+ 415.16282 192.2
[M-H]- 391.16632 194.4
[M+NH4]+ 410.20742 200.1
[M+K]+ 431.13676 186.9
[M+H-H2O]+ 375.17086 179.6
[M+HCOO]- 437.17180 204.3
[M+CH3COO]- 451.18745 227.3
[M+Na-2H]- 413.14827 191.0
[M]+ 392.17305 184.5
[M]- 392.17415 184.5
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.