CID 11549423

Chembl205176

Structural Information

Molecular Formula
C41H46N4O8
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCO3)C[C@@](CC4=CC=CC=C4)(C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O)NC(=O)OC
InChI
InChI=1S/C41H46N4O8/c1-40(2,3)36(43-39(49)51-4)37(47)44-45(23-27-14-16-28(17-15-27)29-18-19-33-34(21-29)53-25-52-33)24-41(50,22-26-10-6-5-7-11-26)38(48)42-35-31-13-9-8-12-30(31)20-32(35)46/h5-19,21,32,35-36,46,50H,20,22-25H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t32-,35+,36-,41+/m1/s1
InChIKey
SASSGVPLCCARPD-ZVQPWEDVSA-N
Compound name
methyl N-[(2S)-1-[2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

722.33154 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.33882 267.8
[M+Na]+ 745.32076 274.2
[M-H]- 721.32426 272.0
[M+NH4]+ 740.36536 272.8
[M+K]+ 761.29470 275.0
[M+H-H2O]+ 705.32880 250.3
[M+HCOO]- 767.32974 273.6
[M+CH3COO]- 781.34539 289.7
[M+Na-2H]- 743.30621 290.1
[M]+ 722.33099 302.0
[M]- 722.33209 302.0
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

patents stripe