CID 9960812

Chembl397403

Structural Information

Molecular Formula
C37H45N3O6
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2C(CCN2C(=O)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](COC5=CC=CC=C45)O)O)(C)C
InChI
InChI=1S/C37H45N3O6/c1-23-11-10-12-24(2)28(23)21-38-35(44)33-37(3,4)17-18-40(33)36(45)29(41)20-26(19-25-13-6-5-7-14-25)34(43)39-32-27-15-8-9-16-31(27)46-22-30(32)42/h5-16,26,29-30,32-33,41-42H,17-22H2,1-4H3,(H,38,44)(H,39,43)/t26-,29+,30-,32+,33-/m1/s1
InChIKey
ASGMYMLQCXQIRS-CLOKWESESA-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]-3,3-dimethylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

627.3308 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.33808 252.6
[M+Na]+ 650.32002 250.3
[M-H]- 626.32352 260.7
[M+NH4]+ 645.36462 252.6
[M+K]+ 666.29396 248.2
[M+H-H2O]+ 610.32806 242.0
[M+HCOO]- 672.32900 259.4
[M+CH3COO]- 686.34465 270.1
[M+Na-2H]- 648.30547 244.3
[M]+ 627.33025 250.3
[M]- 627.33135 250.3
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

patents stripe