CID 93589

57232-98-1

Structural Information

Molecular Formula
C23H17ClN2O5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC4=CC=C(C=C4)CNC(=O)CCl)N
InChI
InChI=1S/C23H17ClN2O5/c24-10-18(28)26-11-12-5-7-13(8-6-12)31-17-9-16(27)19-20(21(17)25)23(30)15-4-2-1-3-14(15)22(19)29/h1-9,27H,10-11,25H2,(H,26,28)
InChIKey
XYJMEPSKBLBCEX-UHFFFAOYSA-N
Compound name
N-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]methyl]-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.0826 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.08988 199.4
[M+Na]+ 459.07182 208.2
[M-H]- 435.07532 206.4
[M+NH4]+ 454.11642 210.4
[M+K]+ 475.04576 202.1
[M+H-H2O]+ 419.07986 191.1
[M+HCOO]- 481.08080 214.2
[M+CH3COO]- 495.09645 233.6
[M+Na-2H]- 457.05727 201.5
[M]+ 436.08205 203.2
[M]- 436.08315 203.2
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.