CID 6478499

Baarmtddcnveac-bsagyddssa-n

Structural Information

Molecular Formula
C31H33N3O9
SMILES
C1=CC(=C(C=C1CCNC(=O)[C@H](CCCNC(=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/C31H33N3O9/c35-23-8-3-19(16-26(23)38)6-11-29(41)32-14-1-2-22(31(43)33-15-13-21-5-10-25(37)28(40)18-21)34-30(42)12-7-20-4-9-24(36)27(39)17-20/h3-12,16-18,22,35-40H,1-2,13-15H2,(H,32,41)(H,33,43)(H,34,42)/b11-6+,12-7+/t22-/m0/s1
InChIKey
BAARMTDDCNVEAC-BSAGYDDSSA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

591.2217 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.22898 238.2
[M+Na]+ 614.21092 236.3
[M-H]- 590.21442 239.0
[M+NH4]+ 609.25552 235.1
[M+K]+ 630.18486 233.0
[M+H-H2O]+ 574.21896 227.1
[M+HCOO]- 636.21990 250.1
[M+CH3COO]- 650.23555 257.7
[M+Na-2H]- 612.19637 231.8
[M]+ 591.22115 236.1
[M]- 591.22225 236.1
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.