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]+ 377.13432 184.5
[M+Na]+ 399.11626 187.5
[M-H]- 375.11976 184.7
[M+NH4]+ 394.16086 191.9
[M+K]+ 415.09020 184.7
[M+H-H2O]+ 359.12430 176.3
[M+HCOO]- 421.12524 200.5
[M+CH3COO]- 435.14089 213.9
[M+Na-2H]- 397.10171 183.0
[M]+ 376.12649 182.5
[M]- 376.12759 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

No patent data available for this compound.