CID 146049217

Rac-(2r,3s)-2-[({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)methyl]-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

Structural Information

Molecular Formula
C26H23NO5
SMILES
C[C@@H]1[C@@H](OC2=C1C=C(C=C2)C(=O)O)CNC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C26H23NO5/c1-15-21-12-16(25(28)29)10-11-23(21)32-24(15)13-27-26(30)31-14-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-12,15,22,24H,13-14H2,1H3,(H,27,30)(H,28,29)/t15-,24-/m0/s1
InChIKey
NWTBHKYKEUBAIJ-OWJWWREXSA-N
Compound name
(2R,3S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.15762 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.16490 201.5
[M+Na]+ 452.14684 207.6
[M-H]- 428.15034 210.6
[M+NH4]+ 447.19144 215.2
[M+K]+ 468.12078 203.7
[M+H-H2O]+ 412.15488 194.8
[M+HCOO]- 474.15582 218.5
[M+CH3COO]- 488.17147 210.7
[M+Na-2H]- 450.13229 200.9
[M]+ 429.15707 205.4
[M]- 429.15817 205.4
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.