CID 54359

Savoxepin mesylate

Structural Information

Molecular Formula
C25H26N2O
SMILES
C1CCC(C1)CN2CCC3=C(CC2)C4=C(C=CC(=C4)C#N)OC5=CC=CC=C35
InChI
InChI=1S/C25H26N2O/c26-16-19-9-10-25-23(15-19)21-12-14-27(17-18-5-1-2-6-18)13-11-20(21)22-7-3-4-8-24(22)28-25/h3-4,7-10,15,18H,1-2,5-6,11-14,17H2
InChIKey
MUAHMQUPOQGKOQ-UHFFFAOYSA-N
Compound name
18-(cyclopentylmethyl)-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

49
Patents

370.2045 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.21178 192.9
[M+Na]+ 393.19372 202.9
[M-H]- 369.19722 200.6
[M+NH4]+ 388.23832 203.9
[M+K]+ 409.16766 194.7
[M+H-H2O]+ 353.20176 183.2
[M+HCOO]- 415.20270 202.5
[M+CH3COO]- 429.21835 199.5
[M+Na-2H]- 391.17917 192.9
[M]+ 370.20395 183.5
[M]- 370.20505 183.5
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