CID 15957864

(2s)-2,6-bis[[(e)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexanoic acid

Structural Information

Molecular Formula
C24H26N2O10
SMILES
C1=C(C=C(C(=C1O)O)O)/C=C/C(=O)NCCCC[C@@H](C(=O)O)NC(=O)/C=C/C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C24H26N2O10/c27-16-9-13(10-17(28)22(16)33)4-6-20(31)25-8-2-1-3-15(24(35)36)26-21(32)7-5-14-11-18(29)23(34)19(30)12-14/h4-7,9-12,15,27-30,33-34H,1-3,8H2,(H,25,31)(H,26,32)(H,35,36)/b6-4+,7-5+/t15-/m0/s1
InChIKey
SHJXVFUUVQDICX-ZLCKBDOSSA-N
Compound name
(2S)-2,6-bis[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.15875 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.16603 214.0
[M+Na]+ 525.14797 214.6
[M-H]- 501.15147 211.1
[M+NH4]+ 520.19257 214.7
[M+K]+ 541.12191 211.8
[M+H-H2O]+ 485.15601 205.0
[M+HCOO]- 547.15695 224.8
[M+CH3COO]- 561.17260 236.7
[M+Na-2H]- 523.13342 207.0
[M]+ 502.15820 212.5
[M]- 502.15930 212.5
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.