CID 353872

Nsc603427

Structural Information

Molecular Formula
C27H23NO6
SMILES
C1=CC=C(C=C1)COC(=O)NCCCC(=O)OCC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C27H23NO6/c29-24(11-6-14-28-27(32)34-16-18-7-2-1-3-8-18)33-17-19-12-13-22-23(15-19)26(31)21-10-5-4-9-20(21)25(22)30/h1-5,7-10,12-13,15H,6,11,14,16-17H2,(H,28,32)
InChIKey
GLSRLQQPDNYBOH-UHFFFAOYSA-N
Compound name
(9,10-dioxoanthracen-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.15253 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.15981 207.9
[M+Na]+ 480.14175 212.3
[M-H]- 456.14525 215.0
[M+NH4]+ 475.18635 217.0
[M+K]+ 496.11569 208.0
[M+H-H2O]+ 440.14979 197.0
[M+HCOO]- 502.15073 226.0
[M+CH3COO]- 516.16638 236.0
[M+Na-2H]- 478.12720 210.1
[M]+ 457.15198 212.0
[M]- 457.15308 212.0
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

No patent data available for this compound.