CID 468566

Chembl273775

Structural Information

Molecular Formula
C43H50N4O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@]2(CCN(C2)[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C43H50N4O6/c1-29(2)38(46-42(51)53-27-32-18-10-5-11-19-32)41(50)44-37(25-31-16-8-4-9-17-31)43(52)22-23-47(28-43)35(24-30-14-6-3-7-15-30)40(49)45-39-34-21-13-12-20-33(34)26-36(39)48/h3-21,29,35-39,48,52H,22-28H2,1-2H3,(H,44,50)(H,45,49)(H,46,51)/t35-,36+,37-,38-,39-,43-/m0/s1
InChIKey
VDBGTHXNHRANMM-IPYNOVJJSA-N
Compound name
benzyl N-[(2S)-1-[[(1S)-1-[(3S)-3-hydroxy-1-[(2S)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidin-3-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.37305 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.38033 259.1
[M+Na]+ 741.36227 250.8
[M-H]- 717.36577 268.8
[M+NH4]+ 736.40687 256.6
[M+K]+ 757.33621 249.7
[M+H-H2O]+ 701.37031 248.4
[M+HCOO]- 763.37125 267.5
[M+CH3COO]- 777.38690 282.7
[M+Na-2H]- 739.34772 250.8
[M]+ 718.37250 254.8
[M]- 718.37360 254.8
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.