CID 11858731

909393-65-3

Structural Information

Molecular Formula
C20H21NO4
SMILES
C1C2CC3CC1CC(C2)(C3)[C@@H](C(=O)O)N4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C20H21NO4/c22-17-14-3-1-2-4-15(14)18(23)21(17)16(19(24)25)20-8-11-5-12(9-20)7-13(6-11)10-20/h1-4,11-13,16H,5-10H2,(H,24,25)/t11?,12?,13?,16-,20?/m1/s1
InChIKey
IJSJDPJMUORAGT-GAURAVSJSA-N
Compound name
(2S)-2-(1-adamantyl)-2-(1,3-dioxoisoindol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

339.14706 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 176.2
[M+Na]+ 362.13628 184.5
[M+NH4]+ 357.18088 186.8
[M+K]+ 378.11022 178.3
[M-H]- 338.13978 173.8
[M+Na-2H]- 360.12173 171.2
[M]+ 339.14651 176.5
[M]- 339.14761 176.5
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