CID 44332320

L-745631

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

2
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

literature stripe

Patent stripe

patents stripe