CID 71299596

353754-95-7

Structural Information

Molecular Formula
C19H34N4O5S3
SMILES
CS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C19H34N4O5S3/c1-31(27,28)30-12-11-21-17(25)8-3-2-6-10-20-16(24)9-5-4-7-15-18-14(13-29-15)22-19(26)23-18/h14-15,18H,2-13H2,1H3,(H,20,24)(H,21,25)(H2,22,23,26)/t14-,15-,18-/m0/s1
InChIKey
PXMZUZLKVZKKHK-MPGHIAIKSA-N
Compound name
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(2-methylsulfonylsulfanylethyl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.16913 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.17641 210.4
[M+Na]+ 517.15835 210.5
[M-H]- 493.16185 205.8
[M+NH4]+ 512.20295 217.7
[M+K]+ 533.13229 203.5
[M+H-H2O]+ 477.16639 205.4
[M+HCOO]- 539.16733 207.6
[M+CH3COO]- 553.18298 231.8
[M+Na-2H]- 515.14380 207.4
[M]+ 494.16858 211.6
[M]- 494.16968 211.6
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.