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]+ 244.10019 157.5
[M+Na]+ 266.08213 162.1
[M-H]- 242.08563 160.3
[M+NH4]+ 261.12673 176.6
[M+K]+ 282.05607 160.0
[M+H-H2O]+ 226.09017 151.4
[M+HCOO]- 288.09111 173.9
[M+CH3COO]- 302.10676 192.4
[M+Na-2H]- 264.06758 154.8
[M]+ 243.09236 158.7
[M]- 243.09346 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.