CID 6478496

Benzyl (2s)-2,6-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexanoate

Structural Information

Molecular Formula
C31H32N2O8
SMILES
C1=CC=C(C=C1)COC(=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
InChI
InChI=1S/C31H32N2O8/c34-25-13-9-21(18-27(25)36)11-15-29(38)32-17-5-4-8-24(31(40)41-20-23-6-2-1-3-7-23)33-30(39)16-12-22-10-14-26(35)28(37)19-22/h1-3,6-7,9-16,18-19,24,34-37H,4-5,8,17,20H2,(H,32,38)(H,33,39)/b15-11+,16-12+/t24-/m0/s1
InChIKey
WARSTAXLCCGGFI-RVHUCGMVSA-N
Compound name
benzyl (2S)-2,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.2159 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.22318 233.6
[M+Na]+ 583.20512 232.4
[M-H]- 559.20862 236.5
[M+NH4]+ 578.24972 233.0
[M+K]+ 599.17906 228.2
[M+H-H2O]+ 543.21316 222.4
[M+HCOO]- 605.21410 247.6
[M+CH3COO]- 619.22975 249.6
[M+Na-2H]- 581.19057 228.3
[M]+ 560.21535 233.5
[M]- 560.21645 233.5
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.