CID 44442893

Chembl247432

Structural Information

Molecular Formula
C34H39N3O6
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2CCN2C(=O)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](COC5=CC=CC=C45)O)O
InChI
InChI=1S/C34H39N3O6/c1-21-9-8-10-22(2)26(21)19-35-33(41)27-15-16-37(27)34(42)28(38)18-24(17-23-11-4-3-5-12-23)32(40)36-31-25-13-6-7-14-30(25)43-20-29(31)39/h3-14,24,27-29,31,38-39H,15-20H2,1-2H3,(H,35,41)(H,36,40)/t24-,27+,28+,29-,31+/m1/s1
InChIKey
MGPBURRMQUQIAY-XQKZFRNSSA-N
Compound name
(2S)-1-[(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]azetidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.2839 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.29118 247.8
[M+Na]+ 608.27312 243.0
[M-H]- 584.27662 254.3
[M+NH4]+ 603.31772 238.9
[M+K]+ 624.24706 245.0
[M+H-H2O]+ 568.28116 228.4
[M+HCOO]- 630.28210 253.9
[M+CH3COO]- 644.29775 263.4
[M+Na-2H]- 606.25857 240.3
[M]+ 585.28335 252.8
[M]- 585.28445 252.8
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.