CID 6478511

(2s)-n-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(e)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-(3-tritylimidazol-4-yl)propanamide

Structural Information

Molecular Formula
C42H37N5O6
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=NC=C4C[C@@H](C(=O)NCCC5=CC(=C(C=C5)O)O)NC(=O)/C=C/C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C42H37N5O6/c48-38-22-18-31(26-39(38)49)24-25-44-41(51)37(45-40(50)23-19-30-16-20-35(21-17-30)47(52)53)27-36-28-43-29-46(36)42(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-23,26,28-29,37,48-49H,24-25,27H2,(H,44,51)(H,45,50)/b23-19+/t37-/m0/s1
InChIKey
IIUBVHKJBBAJHM-JRXMETBASA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-(3-tritylimidazol-4-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.2744 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.28168 255.1
[M+Na]+ 730.26362 248.9
[M-H]- 706.26712 266.4
[M+NH4]+ 725.30822 245.8
[M+K]+ 746.23756 239.3
[M+H-H2O]+ 690.27166 244.0
[M+HCOO]- 752.27260 267.7
[M+CH3COO]- 766.28825 270.1
[M+Na-2H]- 728.24907 257.2
[M]+ 707.27385 249.4
[M]- 707.27495 249.4
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.