CID 493811

Threo-2,3-bis(3,4-dihydroxybenzyl)succinic acid mono-n,n-diethylamide

Structural Information

Molecular Formula
C22H27NO7
SMILES
CCN(CC)C(=O)[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O
InChI
InChI=1S/C22H27NO7/c1-3-23(4-2)21(28)15(9-13-5-7-17(24)19(26)11-13)16(22(29)30)10-14-6-8-18(25)20(27)12-14/h5-8,11-12,15-16,24-27H,3-4,9-10H2,1-2H3,(H,29,30)/t15-,16-/m1/s1
InChIKey
BNISBEJPFKKLBR-HZPDHXFCSA-N
Compound name
(2R,3R)-4-(diethylamino)-2,3-bis[(3,4-dihydroxyphenyl)methyl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.17874 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.18602 198.1
[M+Na]+ 440.16796 200.1
[M-H]- 416.17146 199.0
[M+NH4]+ 435.21256 204.6
[M+K]+ 456.14190 198.4
[M+H-H2O]+ 400.17600 189.9
[M+HCOO]- 462.17694 211.3
[M+CH3COO]- 476.19259 224.5
[M+Na-2H]- 438.15341 192.3
[M]+ 417.17819 198.9
[M]- 417.17929 198.9
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.