CID 44150001

90778-83-9

Structural Information

Molecular Formula
C17H19NO5S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C17H19NO5S/c1-24-9-8-13(17(20)21)18-16(19)5-3-2-4-12-6-7-14-15(10-12)23-11-22-14/h2-7,10,13H,8-9,11H2,1H3,(H,18,19)(H,20,21)/b4-2+,5-3+/t13-/m0/s1
InChIKey
ZMEXGNFMQHLDST-WSHDBJAUSA-N
Compound name
(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0984 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.105676 184.4
[M+Na]+ 372.087618 188.5
[M-H]- 348.091124 187.8
[M+NH4]+ 367.132223 196.8
[M+K]+ 388.061558 186.3
[M+H-H2O]+ 332.095660 178.3
[M+HCOO]- 394.096601 196.9
[M+CH3COO]- 408.112251 208.7
[M+Na-2H]- 370.073066 183.7
[M]+ 349.09785142 188.8
[M]- 349.09894858 188.8
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.