CID 490000

Chembl325264

Structural Information

Molecular Formula
C33H44N4O6
SMILES
CC(C)C[C@@H](C(=O)C1=NC2=CC=CC=C2O1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H44N4O6/c1-20(2)16-25(29(38)32-36-24-14-10-11-15-28(24)43-32)34-30(39)26(17-21(3)4)35-31(40)27(18-22(5)6)37-33(41)42-19-23-12-8-7-9-13-23/h7-15,20-22,25-27H,16-19H2,1-6H3,(H,34,39)(H,35,40)(H,37,41)/t25-,26-,27-/m0/s1
InChIKey
ATUHQZCYZCFFHL-QKDODKLFSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

592.3261 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33338 251.0
[M+Na]+ 615.31532 246.6
[M-H]- 591.31882 255.8
[M+NH4]+ 610.35992 251.3
[M+K]+ 631.28926 248.0
[M+H-H2O]+ 575.32336 240.6
[M+HCOO]- 637.32430 263.4
[M+CH3COO]- 651.33995 269.7
[M+Na-2H]- 613.30077 242.4
[M]+ 592.32555 256.1
[M]- 592.32665 256.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.