CID 3087546

Brn 5166605

Structural Information

Molecular Formula
C23H29N3O3S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)CCCN2CCN3CC4=CC=CC=C4CC3C2
InChI
InChI=1S/C23H29N3O3S/c1-18(27)24-21-7-9-23(10-8-21)30(28,29)14-4-11-25-12-13-26-16-20-6-3-2-5-19(20)15-22(26)17-25/h2-3,5-10,22H,4,11-17H2,1H3,(H,24,27)
InChIKey
MFZMYMAFJAIOGV-UHFFFAOYSA-N
Compound name
N-[4-[3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)propylsulfonyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.19296 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.20024 199.8
[M+Na]+ 450.18218 203.2
[M-H]- 426.18568 203.1
[M+NH4]+ 445.22678 208.3
[M+K]+ 466.15612 197.2
[M+H-H2O]+ 410.19022 189.9
[M+HCOO]- 472.19116 206.7
[M+CH3COO]- 486.20681 227.9
[M+Na-2H]- 448.16763 202.7
[M]+ 427.19241 198.5
[M]- 427.19351 198.5
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.