CID 11513133

Chembl197500

Structural Information

Molecular Formula
C34H41BrN4O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)Br)C[C@@](CC2=CC=CC=C2)(C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)NC(=O)OC
InChI
InChI=1S/C34H41BrN4O6/c1-33(2,3)29(37-32(43)45-4)30(41)38-39(20-23-14-16-25(35)17-15-23)21-34(44,19-22-10-6-5-7-11-22)31(42)36-28-26-13-9-8-12-24(26)18-27(28)40/h5-17,27-29,40,44H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)/t27-,28+,29-,34+/m1/s1
InChIKey
JTIFBCHFPVQSEH-UNMGZEBXSA-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-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

680.22095 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.22823 251.2
[M+Na]+ 703.21017 248.8
[M-H]- 679.21367 259.6
[M+NH4]+ 698.25477 253.7
[M+K]+ 719.18411 240.8
[M+H-H2O]+ 663.21821 246.2
[M+HCOO]- 725.21915 262.0
[M+CH3COO]- 739.23480 272.9
[M+Na-2H]- 701.19562 250.3
[M]+ 680.22040 268.2
[M]- 680.22150 268.2
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