CID 171120636

N-(3-oxo-heptanoyl)-homoserine thiolactone

Structural Information

Molecular Formula
C11H17NO3S
SMILES
CCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChI
InChI=1S/C11H17NO3S/c1-2-3-4-8(13)7-10(14)12-9-5-6-16-11(9)15/h9H,2-7H2,1H3,(H,12,14)/t9-/m0/s1
InChIKey
NPRILBGCCQWVLH-VIFPVBQESA-N
Compound name
3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.09291 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.100186 157.5
[M+Na]+ 266.082128 162.1
[M-H]- 242.085634 160.3
[M+NH4]+ 261.126733 176.6
[M+K]+ 282.056068 160.0
[M+H-H2O]+ 226.090170 151.4
[M+HCOO]- 288.091111 173.9
[M+CH3COO]- 302.106761 192.4
[M+Na-2H]- 264.067576 154.8
[M]+ 243.09236142 158.7
[M]- 243.09345858 158.7
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.