CID 44332320

Chembl103575

Structural Information

Molecular Formula
C21H29N3O2S
SMILES
COCC[C@@H]1CN(CCN1C[C@@H](CS)N)C(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H29N3O2S/c1-26-12-9-18-14-24(11-10-23(18)13-17(22)15-27)21(25)20-8-4-6-16-5-2-3-7-19(16)20/h2-8,17-18,27H,9-15,22H2,1H3/t17-,18+/m0/s1
InChIKey
GKTZPBPAMFCBNI-ZWKOTPCHSA-N
Compound name
[(3R)-4-[(2S)-2-amino-3-sulfanylpropyl]-3-(2-methoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

387.19806 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.20534 192.9
[M+Na]+ 410.18728 196.2
[M-H]- 386.19078 195.5
[M+NH4]+ 405.23188 202.4
[M+K]+ 426.16122 190.8
[M+H-H2O]+ 370.19532 183.2
[M+HCOO]- 432.19626 201.7
[M+CH3COO]- 446.21191 222.6
[M+Na-2H]- 408.17273 191.0
[M]+ 387.19751 192.6
[M]- 387.19861 192.6
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.