CID 165442070

En300-385359

Structural Information

Molecular Formula
C29H22BrNO5
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(C4=CC=C(C=C4)OC5=CC(=CC=C5)Br)C(=O)O
InChI
InChI=1S/C29H22BrNO5/c30-19-6-5-7-21(16-19)36-20-14-12-18(13-15-20)27(28(32)33)31-29(34)35-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-16,26-27H,17H2,(H,31,34)(H,32,33)
InChIKey
TWLNVZLWWIXWFP-UHFFFAOYSA-N
Compound name
2-[4-(3-bromophenoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.0681 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.07538 225.6
[M+Na]+ 566.05732 231.2
[M-H]- 542.06082 236.8
[M+NH4]+ 561.10192 235.7
[M+K]+ 582.03126 220.5
[M+H-H2O]+ 526.06536 222.0
[M+HCOO]- 588.06630 240.7
[M+CH3COO]- 602.08195 233.8
[M+Na-2H]- 564.04277 225.5
[M]+ 543.06755 245.3
[M]- 543.06865 245.3
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.