CID 2835180

71720-87-1

Structural Information

Molecular Formula
C18H15NO5
SMILES
COC(=O)CCNC1=C2C(=C(C=C1)O)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H15NO5/c1-24-14(21)8-9-19-12-6-7-13(20)16-15(12)17(22)10-4-2-3-5-11(10)18(16)23/h2-7,19-20H,8-9H2,1H3
InChIKey
YPAXZARCKVMKEA-UHFFFAOYSA-N
Compound name
methyl 3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

325.09503 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10231 170.4
[M+Na]+ 348.08425 178.7
[M-H]- 324.08775 174.7
[M+NH4]+ 343.12885 185.7
[M+K]+ 364.05819 174.8
[M+H-H2O]+ 308.09229 163.0
[M+HCOO]- 370.09323 189.9
[M+CH3COO]- 384.10888 211.2
[M+Na-2H]- 346.06970 174.9
[M]+ 325.09448 173.3
[M]- 325.09558 173.3
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