CID 479758

Chembl331945

Structural Information

Molecular Formula
C41H54N4O6
SMILES
CCC(C)[C@H]1C(=O)NCCCCCOC2=CC=C(C[C@@H](C(=O)N1)NC[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)C=C2
InChI
InChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27?,31-,32+,35+,36-,37+,38+/m1/s1
InChIKey
ZXUOAWXMXWTRGE-ASZZIURCSA-N
Compound name
(2R,4S)-2-benzyl-5-[[(10S,13S)-10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]amino]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.40436 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.41164 270.1
[M+Na]+ 721.39358 274.6
[M-H]- 697.39708 264.7
[M+NH4]+ 716.43818 270.2
[M+K]+ 737.36752 263.5
[M+H-H2O]+ 681.40162 246.2
[M+HCOO]- 743.40256 271.3
[M+CH3COO]- 757.41821 274.0
[M+Na-2H]- 719.37903 274.1
[M]+ 698.40381 289.5
[M]- 698.40491 289.5
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.