CID 145740376

Chebi:176971

Structural Information

Molecular Formula
C15H25NO5
SMILES
C/C(=C\CN[C@@H](CCC(=O)O)C(=O)O)/CC/C=C(\C)/CO
InChI
InChI=1S/C15H25NO5/c1-11(4-3-5-12(2)10-17)8-9-16-13(15(20)21)6-7-14(18)19/h5,8,13,16-17H,3-4,6-7,9-10H2,1-2H3,(H,18,19)(H,20,21)/b11-8+,12-5+/t13-/m0/s1
InChIKey
DIFCQUCKDCMGLZ-KCXYUNALSA-N
Compound name
(2S)-2-[[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.17328 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.18056 175.4
[M+Na]+ 322.16250 176.6
[M-H]- 298.16600 170.0
[M+NH4]+ 317.20710 187.5
[M+K]+ 338.13644 174.2
[M+H-H2O]+ 282.17054 169.2
[M+HCOO]- 344.17148 189.7
[M+CH3COO]- 358.18713 201.6
[M+Na-2H]- 320.14795 170.2
[M]+ 299.17273 174.4
[M]- 299.17383 174.4
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.