CID 504797

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

Structural Information

Molecular Formula
C39H37N3O7
SMILES
C1=CC=C(C=C1)C(CNC(=O)CC[C@@H](C(=O)NCC2=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/C39H37N3O7/c43-32-19-16-26(22-34(32)45)24-40-38(49)31(42-37(48)27-17-20-33(44)35(46)23-27)18-21-36(47)41-25-39(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-17,19-20,22-23,31,43-46H,18,21,24-25H2,(H,40,49)(H,41,47)(H,42,48)/t31-/m0/s1
InChIKey
ILTPVTFHBKPLDX-HKBQPEDESA-N
Compound name
(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-(2,2,2-triphenylethyl)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.2631 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.27038 248.6
[M+Na]+ 682.25232 244.2
[M-H]- 658.25582 256.6
[M+NH4]+ 677.29692 242.3
[M+K]+ 698.22626 241.3
[M+H-H2O]+ 642.26036 235.3
[M+HCOO]- 704.26130 260.4
[M+CH3COO]- 718.27695 270.7
[M+Na-2H]- 680.23777 247.7
[M]+ 659.26255 244.6
[M]- 659.26365 244.6
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.