CID 504818

Schembl7703714

Structural Information

Molecular Formula
C18H20N2O7
SMILES
C1=CC(=C(C=C1CCNC(=O)[C@H](CO)NC(=O)C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C18H20N2O7/c21-9-12(20-17(26)11-2-4-14(23)16(25)8-11)18(27)19-6-5-10-1-3-13(22)15(24)7-10/h1-4,7-8,12,21-25H,5-6,9H2,(H,19,27)(H,20,26)/t12-/m0/s1
InChIKey
ZUNJKYNMUIWKMR-LBPRGKRZSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]-3,4-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

376.12704 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.134316 184.5
[M+Na]+ 399.116258 187.5
[M-H]- 375.119764 184.7
[M+NH4]+ 394.160863 191.9
[M+K]+ 415.090198 184.7
[M+H-H2O]+ 359.124300 176.3
[M+HCOO]- 421.125241 200.5
[M+CH3COO]- 435.140891 213.9
[M+Na-2H]- 397.101706 183.0
[M]+ 376.12649142 182.5
[M]- 376.12758858 182.5
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

patents stripe