CID 44442895

Chembl398053

Structural Information

Molecular Formula
C38H45N3O7
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2C3(CCCC3)OCN2C(=O)[C@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI
InChI=1S/C38H45N3O7/c1-24-11-10-12-25(2)29(24)21-39-36(45)34-38(17-8-9-18-38)48-23-41(34)37(46)30(42)20-27(19-26-13-4-3-5-14-26)35(44)40-33-28-15-6-7-16-32(28)47-22-31(33)43/h3-7,10-16,27,30-31,33-34,42-43H,8-9,17-23H2,1-2H3,(H,39,45)(H,40,44)/t27-,30+,31-,33+,34-/m1/s1
InChIKey
AIKBIBDIKZRNKV-YVUAREEGSA-N
Compound name
(4S)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-N-[(2,6-dimethylphenyl)methyl]-1-oxa-3-azaspiro[4.4]nonane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

655.32574 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.33302 252.3
[M+Na]+ 678.31496 248.2
[M-H]- 654.31846 263.0
[M+NH4]+ 673.35956 251.3
[M+K]+ 694.28890 247.8
[M+H-H2O]+ 638.32300 243.2
[M+HCOO]- 700.32394 257.2
[M+CH3COO]- 714.33959 271.3
[M+Na-2H]- 676.30041 243.3
[M]+ 655.32519 248.4
[M]- 655.32629 248.4
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.