CID 472438

Schembl14517286

Structural Information

Molecular Formula
C30H40N6O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)N(C)C
InChI
InChI=1S/C30H40N6O6S/c1-20(2)18-36(43(41,42)35(3)4)19-27(37)25(16-21-10-6-5-7-11-21)33-30(40)26(17-28(31)38)34-29(39)24-15-14-22-12-8-9-13-23(22)32-24/h5-15,20,25-27,37H,16-19H2,1-4H3,(H2,31,38)(H,33,40)(H,34,39)/t25-,26-,27+/m0/s1
InChIKey
UASOBCOBLGHQNR-GMQQYTKMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[dimethylsulfamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

612.273 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.28028 238.1
[M+Na]+ 635.26222 232.6
[M-H]- 611.26572 241.8
[M+NH4]+ 630.30682 236.9
[M+K]+ 651.23616 234.0
[M+H-H2O]+ 595.27026 227.6
[M+HCOO]- 657.27120 247.4
[M+CH3COO]- 671.28685 277.1
[M+Na-2H]- 633.24767 237.0
[M]+ 612.27245 240.7
[M]- 612.27355 240.7
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