CID 447227

Pantothenoylaminoethenethiol

Structural Information

Molecular Formula
C11H20N2O4S
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)N/C=C\S)O
InChI
InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1
InChIKey
GVPONLWGQFZYSV-UDIARPCQSA-N
Compound name
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-[[(Z)-2-sulfanylethenyl]amino]propyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

276.11438 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.12166 165.4
[M+Na]+ 299.10360 167.7
[M-H]- 275.10710 161.8
[M+NH4]+ 294.14820 179.4
[M+K]+ 315.07754 165.2
[M+H-H2O]+ 259.11164 159.2
[M+HCOO]- 321.11258 177.8
[M+CH3COO]- 335.12823 197.3
[M+Na-2H]- 297.08905 164.1
[M]+ 276.11383 165.8
[M]- 276.11493 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.