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

literature stripe

Patent stripe

patents stripe