CID 6478205

Chembl94688

Structural Information

Molecular Formula
C33H42N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/2\CCCOC2=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H42N4O7/c1-22(2)18-27(37-33(42)44-21-24-12-7-4-8-13-24)31(40)36-28(19-23-10-5-3-6-11-23)30(39)35-26(15-16-29(34)38)20-25-14-9-17-43-32(25)41/h3-8,10-13,20,22,26-28H,9,14-19,21H2,1-2H3,(H2,34,38)(H,35,39)(H,36,40)(H,37,42)/b25-20+/t26-,27-,28-/m0/s1
InChIKey
SRSHUAUFIFSSSC-YQXVJBJNSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-amino-5-oxo-1-(2-oxooxan-3-ylidene)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

606.30536 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.31264 248.3
[M+Na]+ 629.29458 240.7
[M-H]- 605.29808 254.0
[M+NH4]+ 624.33918 245.1
[M+K]+ 645.26852 241.4
[M+H-H2O]+ 589.30262 236.3
[M+HCOO]- 651.30356 260.1
[M+CH3COO]- 665.31921 271.8
[M+Na-2H]- 627.28003 239.8
[M]+ 606.30481 244.7
[M]- 606.30591 244.7
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

No patent data available for this compound.