CID 15957865

Methyl (2s)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoate

Structural Information

Molecular Formula
C21H24N2O10
SMILES
COC(=O)[C@H](CCCCNC(=O)C1=CC(=C(C(=C1)O)O)O)NC(=O)C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C21H24N2O10/c1-33-21(32)12(23-20(31)11-8-15(26)18(29)16(27)9-11)4-2-3-5-22-19(30)10-6-13(24)17(28)14(25)7-10/h6-9,12,24-29H,2-5H2,1H3,(H,22,30)(H,23,31)/t12-/m0/s1
InChIKey
LMPGNBFIDQTBOV-LBPRGKRZSA-N
Compound name
methyl (2S)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.1431 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.15038 203.1
[M+Na]+ 487.13232 204.9
[M-H]- 463.13582 202.0
[M+NH4]+ 482.17692 206.1
[M+K]+ 503.10626 204.3
[M+H-H2O]+ 447.14036 194.3
[M+HCOO]- 509.14130 216.0
[M+CH3COO]- 523.15695 231.4
[M+Na-2H]- 485.11777 197.9
[M]+ 464.14255 203.9
[M]- 464.14365 203.9
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.