CID 3045050

Cuscohygrinol acetylmandelate dihydrochloride

Structural Information

Molecular Formula
C23H34N2O4
SMILES
CC(=O)OC(C1=CC=CC=C1)C(=O)OC(CC2CCCN2C)CC3CCCN3C
InChI
InChI=1S/C23H34N2O4/c1-17(26)28-22(18-9-5-4-6-10-18)23(27)29-21(15-19-11-7-13-24(19)2)16-20-12-8-14-25(20)3/h4-6,9-10,19-22H,7-8,11-16H2,1-3H3
InChIKey
NRGSQUUQZBWHJI-UHFFFAOYSA-N
Compound name
1,3-bis(1-methylpyrrolidin-2-yl)propan-2-yl 2-acetyloxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.25186 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.259136 201.2
[M+Na]+ 425.241078 201.4
[M-H]- 401.244584 206.8
[M+NH4]+ 420.285683 211.8
[M+K]+ 441.215018 199.5
[M+H-H2O]+ 385.249120 191.7
[M+HCOO]- 447.250061 214.3
[M+CH3COO]- 461.265711 222.2
[M+Na-2H]- 423.226526 192.1
[M]+ 402.25131142 200.2
[M]- 402.25240858 200.2
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.