CID 24847117

8-(3-(2-thienyl-2-dioxolanyl)propyl)-4-oxo-1-phenyl-1,3,8-triazaspiro(4,5)decane fumarate

Structural Information

Molecular Formula
C23H29N3O3S
SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC4(OCCO4)C5=CC=CS5
InChI
InChI=1S/C23H29N3O3S/c27-21-22(26(18-24-21)19-6-2-1-3-7-19)10-13-25(14-11-22)12-5-9-23(28-15-16-29-23)20-8-4-17-30-20/h1-4,6-8,17H,5,9-16,18H2,(H,24,27)
InChIKey
WOAQRROOVLTHBV-UHFFFAOYSA-N
Compound name
1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.19296 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.20024 197.1
[M+Na]+ 450.18218 202.0
[M-H]- 426.18568 207.5
[M+NH4]+ 445.22678 209.0
[M+K]+ 466.15612 199.5
[M+H-H2O]+ 410.19022 189.6
[M+HCOO]- 472.19116 205.0
[M+CH3COO]- 486.20681 205.0
[M+Na-2H]- 448.16763 191.5
[M]+ 427.19241 194.3
[M]- 427.19351 194.3
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.