CID 5327590

Chembl66086

Structural Information

Molecular Formula
C43H52N4O7
SMILES
CCOC1=CC=C(C=C1)CN[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)OCC3=CC=CC=C3)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C43H52N4O7/c1-5-53-32-22-20-29(21-23-32)26-44-37(40(50)46-36-33-19-13-12-18-31(33)25-35(36)48)38(49)34(24-28-14-8-6-9-15-28)45-41(51)39(43(2,3)4)47-42(52)54-27-30-16-10-7-11-17-30/h6-23,34-39,44,48-49H,5,24-27H2,1-4H3,(H,45,51)(H,46,50)(H,47,52)/t34-,35+,36-,37+,38+,39+/m0/s1
InChIKey
MMLXJDVPKNROEJ-XMBNWINWSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-[(4-ethoxyphenyl)methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.3836 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.39088 266.0
[M+Na]+ 759.37282 256.8
[M-H]- 735.37632 273.3
[M+NH4]+ 754.41742 260.4
[M+K]+ 775.34676 257.6
[M+H-H2O]+ 719.38086 254.8
[M+HCOO]- 781.38180 275.8
[M+CH3COO]- 795.39745 291.5
[M+Na-2H]- 757.35827 260.9
[M]+ 736.38305 265.0
[M]- 736.38415 265.0
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.