CID 6603703

A-77636

Structural Information

Molecular Formula
C20H27NO3
SMILES
C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1
InChIKey
QLJOSZATCBCBDR-DFKUFRTHSA-N
Compound name
(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

60
References

92
Patents

329.1991 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.206376 172.4
[M+Na]+ 352.188318 173.3
[M-H]- 328.191824 168.7
[M+NH4]+ 347.232923 190.8
[M+K]+ 368.162258 169.3
[M+H-H2O]+ 312.196360 163.5
[M+HCOO]- 374.197301 171.9
[M+CH3COO]- 388.212951 177.8
[M+Na-2H]- 350.173766 179.9
[M]+ 329.19855142 169.2
[M]- 329.19964858 169.2
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