CID 212766

24854-55-5

Structural Information

Molecular Formula
C23H26N2O3S
SMILES
CC1=CC=C(C=C1)N2C(=O)CSC23CCN(CC3)CC4COC5=CC=CC=C5O4
InChI
InChI=1S/C23H26N2O3S/c1-17-6-8-18(9-7-17)25-22(26)16-29-23(25)10-12-24(13-11-23)14-19-15-27-20-4-2-3-5-21(20)28-19/h2-9,19H,10-16H2,1H3
InChIKey
DIWRHGJLOANDNI-UHFFFAOYSA-N
Compound name
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1664 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17368 196.8
[M+Na]+ 433.15562 202.7
[M-H]- 409.15912 206.6
[M+NH4]+ 428.20022 207.0
[M+K]+ 449.12956 199.3
[M+H-H2O]+ 393.16366 187.0
[M+HCOO]- 455.16460 203.3
[M+CH3COO]- 469.18025 204.8
[M+Na-2H]- 431.14107 195.4
[M]+ 410.16585 194.2
[M]- 410.16695 194.2
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.