CID 6478520

N^1-(n-.alpha.-caffeonyl-l-3,4-dihydroxyphenylalanyl)-n^2-(2-hydroxybenzoyl)-hydrazine

Structural Information

Molecular Formula
C25H23N3O8
SMILES
C1=CC=C(C(=C1)C(=O)NNC(=O)[C@H](CC2=CC(=C(C=C2)O)O)NC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C25H23N3O8/c29-18-4-2-1-3-16(18)24(35)27-28-25(36)17(11-15-6-9-20(31)22(33)13-15)26-23(34)10-7-14-5-8-19(30)21(32)12-14/h1-10,12-13,17,29-33H,11H2,(H,26,34)(H,27,35)(H,28,36)/b10-7+/t17-/m0/s1
InChIKey
JNPVDEFIUCKLOH-JEJOPICUSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-3-(3,4-dihydroxyphenyl)-1-[2-(2-hydroxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.14853 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.15581 212.7
[M+Na]+ 516.13775 213.5
[M-H]- 492.14125 215.8
[M+NH4]+ 511.18235 214.4
[M+K]+ 532.11169 210.8
[M+H-H2O]+ 476.14579 202.6
[M+HCOO]- 538.14673 228.1
[M+CH3COO]- 552.16238 238.9
[M+Na-2H]- 514.12320 209.8
[M]+ 493.14798 209.5
[M]- 493.14908 209.5
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.