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
2
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]+ 393.180876 188.9
[M+Na]+ 415.162818 192.2
[M-H]- 391.166324 194.4
[M+NH4]+ 410.207423 200.1
[M+K]+ 431.136758 186.9
[M+H-H2O]+ 375.170860 179.6
[M+HCOO]- 437.171801 204.3
[M+CH3COO]- 451.187451 227.3
[M+Na-2H]- 413.148266 191.0
[M]+ 392.17305142 184.5
[M]- 392.17414858 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.