CID 484307

Chembl74166

Structural Information

Molecular Formula
C43H56N6O9
SMILES
CC(C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC(=O)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C)O)C=C2
InChI
InChI=1S/C43H56N6O9/c1-25(2)36-41(55)44-20-9-21-58-32-18-14-30(15-19-32)24-35(40(54)48-36)47-43(57)38(52)33(22-28-10-7-6-8-11-28)46-42(56)37(26(3)4)49-39(53)34(45-27(5)50)23-29-12-16-31(51)17-13-29/h6-8,10-19,25-26,33-38,51-52H,9,20-24H2,1-5H3,(H,44,55)(H,45,50)(H,46,56)(H,47,57)(H,48,54)(H,49,53)/t33-,34-,35-,36-,37-,38+/m0/s1
InChIKey
FLCKUBUGOFHCRF-RHIIWVEJSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S,3R)-4-[[(8S,11S)-7,10-dioxo-8-propan-2-yl-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

800.4109 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.41818 272.5
[M+Na]+ 823.40012 274.0
[M-H]- 799.40362 269.5
[M+NH4]+ 818.44472 272.7
[M+K]+ 839.37406 259.3
[M+H-H2O]+ 783.40816 246.0
[M+HCOO]- 845.40910 273.5
[M+CH3COO]- 859.42475 276.2
[M+Na-2H]- 821.38557 288.5
[M]+ 800.41035 303.3
[M]- 800.41145 303.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.