CID 504826

(2s)-2-[(3,5-dihydroxynaphthalene-1-carbonyl)amino]-n-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide

Structural Information

Molecular Formula
C23H23N3O7
SMILES
C1=CC2=C(C=C(C=C2C(=O)N[C@@H](CC(=O)N)C(=O)NCCC3=CC(=C(C=C3)O)O)O)C(=C1)O
InChI
InChI=1S/C23H23N3O7/c24-21(31)11-17(23(33)25-7-6-12-4-5-19(29)20(30)8-12)26-22(32)16-10-13(27)9-15-14(16)2-1-3-18(15)28/h1-5,8-10,17,27-30H,6-7,11H2,(H2,24,31)(H,25,33)(H,26,32)/t17-/m0/s1
InChIKey
RWXLKYSOLSZILA-KRWDZBQOSA-N
Compound name
(2S)-2-[(3,5-dihydroxynaphthalene-1-carbonyl)amino]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.1536 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.16088 203.1
[M+Na]+ 476.14282 205.2
[M-H]- 452.14632 204.7
[M+NH4]+ 471.18742 208.1
[M+K]+ 492.11676 202.7
[M+H-H2O]+ 436.15086 194.2
[M+HCOO]- 498.15180 217.9
[M+CH3COO]- 512.16745 236.1
[M+Na-2H]- 474.12827 201.2
[M]+ 453.15305 201.0
[M]- 453.15415 201.0
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.