CID 154577571

119725-83-6

Structural Information

Molecular Formula
C17H27NO6S
SMILES
CCC/C(=N\OCC)/C1=C(CC(CC1=O)(C2CCCS(=O)(=O)C2)O)O
InChI
InChI=1S/C17H27NO6S/c1-3-6-13(18-24-4-2)16-14(19)9-17(21,10-15(16)20)12-7-5-8-25(22,23)11-12/h12,19,21H,3-11H2,1-2H3/b18-13+
InChIKey
XJZOLYXZPUWXGQ-QGOAFFKASA-N
Compound name
5-(1,1-dioxothian-3-yl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3,5-dihydroxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.1559 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16318 180.7
[M+Na]+ 396.14512 184.7
[M-H]- 372.14862 184.4
[M+NH4]+ 391.18972 195.8
[M+K]+ 412.11906 182.1
[M+H-H2O]+ 356.15316 175.3
[M+HCOO]- 418.15410 191.8
[M+CH3COO]- 432.16975 213.2
[M+Na-2H]- 394.13057 180.8
[M]+ 373.15535 181.3
[M]- 373.15645 181.3
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.