CID 11520121

Chembl369929

Structural Information

Molecular Formula
C33H42N4O6S
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)NS(=O)(=O)C
InChI
InChI=1S/C33H42N4O6S/c1-32(2,3)29(36-44(4,42)43)30(39)35-37(21-24-15-9-6-10-16-24)22-33(41,20-23-13-7-5-8-14-23)31(40)34-28-26-18-12-11-17-25(26)19-27(28)38/h5-18,27-29,36,38,41H,19-22H2,1-4H3,(H,34,40)(H,35,39)/t27-,28+,29-,33+/m1/s1
InChIKey
ZDEXTHUJCUWMEJ-HKFRAXQBSA-N
Compound name
(2S)-2-benzyl-3-[benzyl-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]amino]-2-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

622.28253 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.28981 239.4
[M+Na]+ 645.27175 235.4
[M-H]- 621.27525 245.8
[M+NH4]+ 640.31635 240.7
[M+K]+ 661.24569 234.3
[M+H-H2O]+ 605.27979 231.0
[M+HCOO]- 667.28073 248.2
[M+CH3COO]- 681.29638 268.4
[M+Na-2H]- 643.25720 243.1
[M]+ 622.28198 240.6
[M]- 622.28308 240.6
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