CID 44149074

90778-79-3

Structural Information

Molecular Formula
C17H19NO5
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C17H19NO5/c1-11(2)16(17(20)21)18-15(19)6-4-3-5-12-7-8-13-14(9-12)23-10-22-13/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)/b5-3+,6-4+/t16-/m0/s1
InChIKey
LUPVYLXDMAVPDR-ZBBXFQFBSA-N
Compound name
(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1263 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.133576 177.7
[M+Na]+ 340.115518 181.5
[M-H]- 316.119024 181.2
[M+NH4]+ 335.160123 190.7
[M+K]+ 356.089458 180.6
[M+H-H2O]+ 300.123560 171.4
[M+HCOO]- 362.124501 194.1
[M+CH3COO]- 376.140151 206.1
[M+Na-2H]- 338.100966 177.6
[M]+ 317.12575142 179.1
[M]- 317.12684858 179.1
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.