CID 178200913

4-(1,3-dioxaindan-5-yl)-3-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

Structural Information

Molecular Formula
C26H23NO6
SMILES
C1OC2=C(O1)C=C(C=C2)CC(CC(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C26H23NO6/c28-25(29)13-17(11-16-9-10-23-24(12-16)33-15-32-23)27-26(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12,17,22H,11,13-15H2,(H,27,30)(H,28,29)
InChIKey
NSSWICZETZQAIB-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.15253 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.15981 203.3
[M+Na]+ 468.14175 207.2
[M-H]- 444.14525 212.3
[M+NH4]+ 463.18635 214.2
[M+K]+ 484.11569 205.6
[M+H-H2O]+ 428.14979 196.6
[M+HCOO]- 490.15073 218.6
[M+CH3COO]- 504.16638 211.7
[M+Na-2H]- 466.12720 203.6
[M]+ 445.15198 207.8
[M]- 445.15308 207.8
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.