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]+ 446.232576 194.4
[M+Na]+ 468.214518 191.4
[M-H]- 444.218024 191.3
[M+NH4]+ 463.259123 211.1
[M+K]+ 484.188458 186.5
[M+H-H2O]+ 428.222560 184.7
[M+HCOO]- 490.223501 194.5
[M+CH3COO]- 504.239151 197.6
[M+Na-2H]- 466.199966 198.7
[M]+ 445.22475142 194.3
[M]- 445.22584858 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.