CID 11721689

Chembl372806

Structural Information

Molecular Formula
C40H46N4O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=CC=C1)C[C@@](CC2=CC=CC=C2)(C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C40H46N4O6/c1-39(2,3)35(42-38(48)50-26-30-19-11-6-12-20-30)36(46)43-44(25-29-17-9-5-10-18-29)27-40(49,24-28-15-7-4-8-16-28)37(47)41-34-32-22-14-13-21-31(32)23-33(34)45/h4-22,33-35,45,49H,23-27H2,1-3H3,(H,41,47)(H,42,48)(H,43,46)/t33-,34+,35-,40+/m1/s1
InChIKey
IJSZWEWMVALCDK-MCGMGUOFSA-N
Compound name
benzyl N-[(2S)-1-[2-benzyl-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

678.34174 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.34902 251.9
[M+Na]+ 701.33096 245.1
[M-H]- 677.33446 261.0
[M+NH4]+ 696.37556 249.6
[M+K]+ 717.30490 244.7
[M+H-H2O]+ 661.33900 240.9
[M+HCOO]- 723.33994 264.5
[M+CH3COO]- 737.35559 280.5
[M+Na-2H]- 699.31641 252.1
[M]+ 678.34119 250.6
[M]- 678.34229 250.6
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