CID 6478517

(2s)-n-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(e)-3-(3-nitrophenyl)prop-2-enoyl]amino]-n'-(2,2,2-triphenylethyl)pentanediamide

Structural Information

Molecular Formula
C42H40N4O7
SMILES
C1=CC=C(C=C1)C(CNC(=O)CC[C@@H](C(=O)NCCC2=CC(=C(C=C2)O)O)NC(=O)/C=C/C3=CC(=CC=C3)[N+](=O)[O-])(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C42H40N4O7/c47-37-22-19-31(28-38(37)48)25-26-43-41(51)36(45-40(50)23-20-30-11-10-18-35(27-30)46(52)53)21-24-39(49)44-29-42(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-20,22-23,27-28,36,47-48H,21,24-26,29H2,(H,43,51)(H,44,49)(H,45,50)/b23-20+/t36-/m0/s1
InChIKey
XSNVXKSJSOBFCL-ARURXGCDSA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N'-(2,2,2-triphenylethyl)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.2897 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.29698 260.4
[M+Na]+ 735.27892 252.2
[M-H]- 711.28242 269.3
[M+NH4]+ 730.32352 251.6
[M+K]+ 751.25286 244.4
[M+H-H2O]+ 695.28696 249.7
[M+HCOO]- 757.28790 274.2
[M+CH3COO]- 771.30355 274.7
[M+Na-2H]- 733.26437 261.9
[M]+ 712.28915 254.8
[M]- 712.29025 254.8
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.