CID 6478524

(2s)-n-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(e)-3-(1h-indol-3-yl)prop-2-enoyl]amino]-3-(3-tritylimidazol-4-yl)propanamide

Structural Information

Molecular Formula
C44H39N5O4
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=CNC7=CC=CC=C76
InChI
InChI=1S/C44H39N5O4/c50-40-22-20-31(26-41(40)51)24-25-46-43(53)39(48-42(52)23-21-32-28-47-38-19-11-10-18-37(32)38)27-36-29-45-30-49(36)44(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-23,26,28-30,39,47,50-51H,24-25,27H2,(H,46,53)(H,48,52)/b23-21+/t39-/m0/s1
InChIKey
BLKACKSEAMUHCD-LTSIXZSFSA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(1H-indol-3-yl)prop-2-enoyl]amino]-3-(3-tritylimidazol-4-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.30023 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.30751 250.9
[M+Na]+ 724.28945 248.8
[M-H]- 700.29295 262.4
[M+NH4]+ 719.33405 244.6
[M+K]+ 740.26339 241.2
[M+H-H2O]+ 684.29749 237.8
[M+HCOO]- 746.29843 261.8
[M+CH3COO]- 760.31408 251.9
[M+Na-2H]- 722.27490 249.5
[M]+ 701.29968 248.1
[M]- 701.30078 248.1
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.