CID 163122

66537-55-1

Structural Information

Molecular Formula
C16H22N6O4S
SMILES
C1C[C@H](NC(=O)C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CSC[C@@H]3C(=O)N
InChI
InChI=1S/C16H22N6O4S/c17-14(24)12-6-27-8-22(12)16(26)11(4-9-5-18-7-19-9)21-15(25)10-2-1-3-13(23)20-10/h5,7,10-12H,1-4,6,8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12+/m0/s1
InChIKey
OGUDACTYCTVDNZ-SDDRHHMPSA-N
Compound name
(4S)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]propanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

48
References

8
Patents

394.14233 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.149606 188.1
[M+Na]+ 417.131548 188.7
[M-H]- 393.135054 189.3
[M+NH4]+ 412.176153 194.7
[M+K]+ 433.105488 185.3
[M+H-H2O]+ 377.139590 179.6
[M+HCOO]- 439.140531 193.9
[M+CH3COO]- 453.156181 215.8
[M+Na-2H]- 415.116996 180.7
[M]+ 394.14178142 180.2
[M]- 394.14287858 180.2
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.