CID 9886379

Ht-90b

Structural Information

Molecular Formula
C23H32N2O3
SMILES
CC1=C2C(=CC=C1)OCC(O2)CNCCNC(=O)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C23H32N2O3/c1-15-3-2-4-20-21(15)28-19(14-27-20)13-24-5-6-25-22(26)23-10-16-7-17(11-23)9-18(8-16)12-23/h2-4,16-19,24H,5-14H2,1H3,(H,25,26)
InChIKey
QKQSDPQVNKEJPX-UHFFFAOYSA-N
Compound name
N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

384.2413 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.24858 192.8
[M+Na]+ 407.23052 201.1
[M+NH4]+ 402.27512 204.1
[M+K]+ 423.20446 191.2
[M-H]- 383.23402 196.2
[M+Na-2H]- 405.21597 188.4
[M]+ 384.24075 195.0
[M]- 384.24185 195.0
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