CID 484306

Chembl70388

Structural Information

Molecular Formula
C43H56N6O8
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=CC=C4)NC(=O)C)O)C=C2
InChI
InChI=1S/C43H56N6O8/c1-26(2)36-41(54)44-21-12-22-57-32-19-17-31(18-20-32)25-35(40(53)48-36)47-43(56)38(51)33(23-29-13-8-6-9-14-29)46-42(55)37(27(3)4)49-39(52)34(45-28(5)50)24-30-15-10-7-11-16-30/h6-11,13-20,26-27,33-38,51H,12,21-25H2,1-5H3,(H,44,54)(H,45,50)(H,46,55)(H,47,56)(H,48,53)(H,49,52)/t33-,34-,35-,36-,37-,38+/m0/s1
InChIKey
QARZZZNSPSIMMW-RHIIWVEJSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]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

784.41595 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.42323 272.1
[M+Na]+ 807.40517 273.8
[M-H]- 783.40867 269.2
[M+NH4]+ 802.44977 272.5
[M+K]+ 823.37911 258.9
[M+H-H2O]+ 767.41321 245.5
[M+HCOO]- 829.41415 273.3
[M+CH3COO]- 843.42980 276.0
[M+Na-2H]- 805.39062 287.8
[M]+ 784.41540 303.9
[M]- 784.41650 303.9
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.