CID 15957876

Methyl 2,6-bis[(3,4-dihydroxybenzoyl)amino]hexanoate

Structural Information

Molecular Formula
C21H24N2O8
SMILES
COC(=O)C(CCCCNC(=O)C1=CC(=C(C=C1)O)O)NC(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C21H24N2O8/c1-31-21(30)14(23-20(29)13-6-8-16(25)18(27)11-13)4-2-3-9-22-19(28)12-5-7-15(24)17(26)10-12/h5-8,10-11,14,24-27H,2-4,9H2,1H3,(H,22,28)(H,23,29)
InChIKey
OSIASCAFPOPFEN-UHFFFAOYSA-N
Compound name
methyl 2,6-bis[(3,4-dihydroxybenzoyl)amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.15326 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16054 198.8
[M+Na]+ 455.14248 200.6
[M-H]- 431.14598 199.8
[M+NH4]+ 450.18708 204.3
[M+K]+ 471.11642 199.0
[M+H-H2O]+ 415.15052 189.8
[M+HCOO]- 477.15146 214.7
[M+CH3COO]- 491.16711 226.7
[M+Na-2H]- 453.12793 195.4
[M]+ 432.15271 199.6
[M]- 432.15381 199.6
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.