CID 5481724

[(2s)-4-(1,2,3,4,4a,9a-hexahydrobeta-carbolin-2-yl)-2-(3-chlorophenyl)butyl]methyl(phenylsulfonyl)amine

Structural Information

Molecular Formula
C28H32ClN3O2S
SMILES
CN(C[C@@H](CCN1CCC2C(C1)NC3=CC=CC=C23)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C28H32ClN3O2S/c1-31(35(33,34)24-10-3-2-4-11-24)19-22(21-8-7-9-23(29)18-21)14-16-32-17-15-26-25-12-5-6-13-27(25)30-28(26)20-32/h2-13,18,22,26,28,30H,14-17,19-20H2,1H3/t22-,26?,28?/m1/s1
InChIKey
RPRULUDAXORMOB-MILJFOEMSA-N
Compound name
N-[(2S)-4-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.19037 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.19765 220.0
[M+Na]+ 532.17959 223.8
[M-H]- 508.18309 227.0
[M+NH4]+ 527.22419 227.8
[M+K]+ 548.15353 216.2
[M+H-H2O]+ 492.18763 210.4
[M+HCOO]- 554.18857 223.1
[M+CH3COO]- 568.20422 225.5
[M+Na-2H]- 530.16504 219.2
[M]+ 509.18982 221.5
[M]- 509.19092 221.5
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.