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

0
Patents

431.1369 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.14418 198.7
[M+Na]+ 454.12612 203.1
[M-H]- 430.12962 207.9
[M+NH4]+ 449.17072 210.2
[M+K]+ 470.10006 201.7
[M+H-H2O]+ 414.13416 192.2
[M+HCOO]- 476.13510 214.3
[M+CH3COO]- 490.15075 207.5
[M+Na-2H]- 452.11157 199.5
[M]+ 431.13635 202.9
[M]- 431.13745 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

No patent data available for this compound.