CID 126821239

2094377-05-4

Structural Information

Molecular Formula
C28H31NO4
SMILES
C1C2CC3CC1CC(C2)(C3)C(CC(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C28H31NO4/c30-26(31)12-25(28-13-17-9-18(14-28)11-19(10-17)15-28)29-27(32)33-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,17-19,24-25H,9-16H2,(H,29,32)(H,30,31)
InChIKey
XAZZLIGHCVLLNO-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.2253 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.23258 194.4
[M+Na]+ 468.21452 191.4
[M-H]- 444.21802 191.3
[M+NH4]+ 463.25912 211.1
[M+K]+ 484.18846 186.5
[M+H-H2O]+ 428.22256 184.7
[M+HCOO]- 490.22350 194.5
[M+CH3COO]- 504.23915 197.6
[M+Na-2H]- 466.19997 198.7
[M]+ 445.22475 194.3
[M]- 445.22585 194.3
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.