CID 508287

Schembl11989380

Structural Information

Molecular Formula
C35H43N5O6S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)OCC3=CC=CC=C3)O)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C35H43N5O6S/c1-26(2)18-19-40(47(44,45)30-16-10-5-11-17-30)23-33(41)31(20-27-12-6-3-7-13-27)38-34(42)32(21-29-22-36-25-37-29)39-35(43)46-24-28-14-8-4-9-15-28/h3-17,22,25-26,31-33,41H,18-21,23-24H2,1-2H3,(H,36,37)(H,38,42)(H,39,43)/t31-,32-,33+/m0/s1
InChIKey
MJVQVQHYMKYMKO-XFCANUNOSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

661.2934 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.30068 247.9
[M+Na]+ 684.28262 241.6
[M-H]- 660.28612 254.2
[M+NH4]+ 679.32722 243.2
[M+K]+ 700.25656 239.5
[M+H-H2O]+ 644.29066 236.4
[M+HCOO]- 706.29160 256.0
[M+CH3COO]- 720.30725 270.1
[M+Na-2H]- 682.26807 245.7
[M]+ 661.29285 249.6
[M]- 661.29395 249.6
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

patents stripe