CID 6478495

(2s)-n-[2-(3,4-dihydroxyphenyl)ethyl]-2,6-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexanamide

Structural Information

Molecular Formula
C32H35N3O9
SMILES
C1=CC(=C(C=C1CCNC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)NC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C32H35N3O9/c36-24-9-4-20(17-27(24)39)7-12-30(42)33-15-2-1-3-23(32(44)34-16-14-22-6-11-26(38)29(41)19-22)35-31(43)13-8-21-5-10-25(37)28(40)18-21/h4-13,17-19,23,36-41H,1-3,14-16H2,(H,33,42)(H,34,44)(H,35,43)/b12-7+,13-8+/t23-/m0/s1
InChIKey
FSTUAZKAKLXKJU-LKSZGVEFSA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.2373 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.24458 242.0
[M+Na]+ 628.22652 239.7
[M-H]- 604.23002 242.7
[M+NH4]+ 623.27112 238.3
[M+K]+ 644.20046 236.3
[M+H-H2O]+ 588.23456 230.8
[M+HCOO]- 650.23550 253.6
[M+CH3COO]- 664.25115 260.5
[M+Na-2H]- 626.21197 235.2
[M]+ 605.23675 240.3
[M]- 605.23785 240.3
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.