CID 121604617

1702522-80-2

Structural Information

Molecular Formula
C25H21NO6
SMILES
C1OC2=C(O1)C=C(C=C2)CC(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C25H21NO6/c27-24(28)21(11-15-9-10-22-23(12-15)32-14-31-22)26-25(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20-21H,11,13-14H2,(H,26,29)(H,27,28)
InChIKey
DBRIPJFWEWCYMW-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

431.1369 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.144176 198.7
[M+Na]+ 454.126118 203.1
[M-H]- 430.129624 207.9
[M+NH4]+ 449.170723 210.2
[M+K]+ 470.100058 201.7
[M+H-H2O]+ 414.134160 192.2
[M+HCOO]- 476.135101 214.3
[M+CH3COO]- 490.150751 207.5
[M+Na-2H]- 452.111566 199.5
[M]+ 431.13635142 202.9
[M]- 431.13744858 202.9
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