CID 508168

Chembl60804

Structural Information

Molecular Formula
C22H33N3O4S
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C1(CCN(CC1)C(=O)[C@H](CS)N)C2=CC=CC=C2
InChI
InChI=1S/C22H33N3O4S/c1-15(2)13-18(20(27)29-3)24-21(28)22(16-7-5-4-6-8-16)9-11-25(12-10-22)19(26)17(23)14-30/h4-8,15,17-18,30H,9-14,23H2,1-3H3,(H,24,28)/t17-,18-/m0/s1
InChIKey
QMCCVNYWKLFKCQ-ROUUACIJSA-N
Compound name
methyl (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

435.21918 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.22646 204.4
[M+Na]+ 458.20840 203.1
[M-H]- 434.21190 206.6
[M+NH4]+ 453.25300 212.9
[M+K]+ 474.18234 201.5
[M+H-H2O]+ 418.21644 196.3
[M+HCOO]- 480.21738 211.9
[M+CH3COO]- 494.23303 232.6
[M+Na-2H]- 456.19385 198.7
[M]+ 435.21863 203.1
[M]- 435.21973 203.1
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.