CID 6478504

(2s)-2-[[(e)-3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-n-[2-(3,4-dihydroxyphenyl)ethyl]-3-[3-(2,2,2-triphenylethyl)imidazol-4-yl]propanamide

Structural Information

Molecular Formula
C43H42N4O6
SMILES
C1C(C=CC(=C1O)O)/C=C/C(=O)N[C@@H](CC2=CN=CN2CC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)NCCC6=CC(=C(C=C6)O)O
InChI
InChI=1S/C43H42N4O6/c48-37-19-16-30(24-39(37)50)18-21-41(52)46-36(42(53)45-23-22-31-17-20-38(49)40(51)25-31)26-35-27-44-29-47(35)28-43(32-10-4-1-5-11-32,33-12-6-2-7-13-33)34-14-8-3-9-15-34/h1-21,25,27,29-30,36,48-51H,22-24,26,28H2,(H,45,53)(H,46,52)/b21-18+/t30?,36-/m0/s1
InChIKey
FENKCOFVLDWESV-OIAHOMOZSA-N
Compound name
(2S)-2-[[(E)-3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[3-(2,2,2-triphenylethyl)imidazol-4-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.3104 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.31768 257.7
[M+Na]+ 733.29962 253.3
[M-H]- 709.30312 266.9
[M+NH4]+ 728.34422 248.7
[M+K]+ 749.27356 247.5
[M+H-H2O]+ 693.30766 243.7
[M+HCOO]- 755.30860 265.9
[M+CH3COO]- 769.32425 275.4
[M+Na-2H]- 731.28507 254.3
[M]+ 710.30985 253.0
[M]- 710.31095 253.0
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.