CID 504814

(2s)-2-[(3,4-dihydroxybenzoyl)amino]-n-[2-(3,4-dihydroxyphenyl)ethyl]-n'-(2,2,2-triphenylethyl)pentanediamide

Structural Information

Molecular Formula
C40H39N3O7
SMILES
C1=CC=C(C=C1)C(CNC(=O)CC[C@@H](C(=O)NCCC2=CC(=C(C=C2)O)O)NC(=O)C3=CC(=C(C=C3)O)O)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C40H39N3O7/c44-33-19-16-27(24-35(33)46)22-23-41-39(50)32(43-38(49)28-17-20-34(45)36(47)25-28)18-21-37(48)42-26-40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,19-20,24-25,32,44-47H,18,21-23,26H2,(H,41,50)(H,42,48)(H,43,49)/t32-/m0/s1
InChIKey
CRRBXCXZMAQVKQ-YTTGMZPUSA-N
Compound name
(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-(2,2,2-triphenylethyl)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.2788 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.28608 252.3
[M+Na]+ 696.26802 247.4
[M-H]- 672.27152 260.1
[M+NH4]+ 691.31262 245.4
[M+K]+ 712.24196 244.4
[M+H-H2O]+ 656.27606 238.8
[M+HCOO]- 718.27700 263.7
[M+CH3COO]- 732.29265 273.3
[M+Na-2H]- 694.25347 250.9
[M]+ 673.27825 248.6
[M]- 673.27935 248.6
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.