CID 44442894

Chembl397402

Structural Information

Molecular Formula
C36H43N3O6
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2CCCCN2C(=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/C36H43N3O6/c1-23-11-10-12-24(2)28(23)21-37-35(43)29-16-8-9-18-39(29)36(44)30(40)20-26(19-25-13-4-3-5-14-25)34(42)38-33-27-15-6-7-17-32(27)45-22-31(33)41/h3-7,10-15,17,26,29-31,33,40-41H,8-9,16,18-22H2,1-2H3,(H,37,43)(H,38,42)/t26-,29+,30+,31-,33+/m1/s1
InChIKey
KGRLCSVXOMUGDP-KLGUSJHVSA-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]piperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

613.3152 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.32248 246.7
[M+Na]+ 636.30442 242.0
[M-H]- 612.30792 253.2
[M+NH4]+ 631.34902 242.6
[M+K]+ 652.27836 239.7
[M+H-H2O]+ 596.31246 233.7
[M+HCOO]- 658.31340 251.4
[M+CH3COO]- 672.32905 267.4
[M+Na-2H]- 634.28987 239.9
[M]+ 613.31465 240.7
[M]- 613.31575 240.7
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.