CID 100115

126727-02-4

Structural Information

Molecular Formula
C20H21NO4
SMILES
CC(C)C(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKey
UGNIYGNGCNXHTR-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

7545
Patents

339.14706 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 180.9
[M+Na]+ 362.13628 185.4
[M-H]- 338.13978 184.5
[M+NH4]+ 357.18088 196.8
[M+K]+ 378.11022 182.4
[M+H-H2O]+ 322.14432 174.2
[M+HCOO]- 384.14526 198.6
[M+CH3COO]- 398.16091 213.1
[M+Na-2H]- 360.12173 181.0
[M]+ 339.14651 182.7
[M]- 339.14761 182.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe