CID 72941730

Irl-3630

Structural Information

Molecular Formula
C31H40N4O6S
SMILES
CCCCS(=O)(=O)N([C@@H](C(C)C)C(=O)N)C(=O)[C@@H](CC1=CC=C(C=C1)C2=CC=NO2)N(C)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C31H40N4O6S/c1-7-8-15-42(39,40)35(28(20(2)3)29(32)36)31(38)26(34(6)30(37)25-17-21(4)16-22(5)18-25)19-23-9-11-24(12-10-23)27-13-14-33-41-27/h9-14,16-18,20,26,28H,7-8,15,19H2,1-6H3,(H2,32,36)/t26-,28+/m1/s1
InChIKey
DWRROFDJWVYOHG-IAPPQJPRSA-N
Compound name
N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-butylsulfonylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

596.26685 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.27413 236.7
[M+Na]+ 619.25607 241.2
[M+NH4]+ 614.30067 237.4
[M+K]+ 635.23001 240.9
[M-H]- 595.25957 239.8
[M+Na-2H]- 617.24152 239.7
[M]+ 596.26630 238.0
[M]- 596.26740 238.0
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