CID 11505736

Chembl382872

Structural Information

Molecular Formula
C39H45N5O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC(=CC=C1)C2=CC=NC=C2)C[C@@](CC3=CC=CC=C3)(C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)NC(=O)OC
InChI
InChI=1S/C39H45N5O6/c1-38(2,3)34(42-37(48)50-4)35(46)43-44(24-27-13-10-15-29(21-27)28-17-19-40-20-18-28)25-39(49,23-26-11-6-5-7-12-26)36(47)41-33-31-16-9-8-14-30(31)22-32(33)45/h5-21,32-34,45,49H,22-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t32-,33+,34-,39+/m1/s1
InChIKey
NPPYZAWFDDQMIC-NGXTUNLOSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[(3-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

679.337 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.34428 251.6
[M+Na]+ 702.32622 245.9
[M-H]- 678.32972 260.3
[M+NH4]+ 697.37082 248.2
[M+K]+ 718.30016 245.6
[M+H-H2O]+ 662.33426 240.3
[M+HCOO]- 724.33520 263.3
[M+CH3COO]- 738.35085 281.7
[M+Na-2H]- 700.31167 252.2
[M]+ 679.33645 251.0
[M]- 679.33755 251.0
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.