CID 11505809

Chembl1203922

Structural Information

Molecular Formula
C41H45N5O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC(=CC=C1)C#CC2=CN=CC=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/C41H45N5O6/c1-40(2,3)36(44-39(50)52-4)37(48)45-46(26-31-15-10-14-28(22-31)19-20-30-16-11-21-42-25-30)27-41(51,24-29-12-6-5-7-13-29)38(49)43-35-33-18-9-8-17-32(33)23-34(35)47/h5-18,21-22,25,34-36,47,51H,23-24,26-27H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t34-,35+,36-,41+/m1/s1
InChIKey
SUUURVUXCMHQIE-DIKLSXIISA-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-(2-pyridin-3-ylethynyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

703.337 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.34428 275.9
[M+Na]+ 726.32622 273.2
[M-H]- 702.32972 279.4
[M+NH4]+ 721.37082 270.7
[M+K]+ 742.30016 267.8
[M+H-H2O]+ 686.33426 258.3
[M+HCOO]- 748.33520 280.9
[M+CH3COO]- 762.35085 281.5
[M+Na-2H]- 724.31167 271.4
[M]+ 703.33645 268.1
[M]- 703.33755 268.1
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