CID 15958360

Chembl441528

Structural Information

Molecular Formula
C36H50N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C36H50N4O6S/c1-26(2)24-40(47(44,45)31-21-19-29(37)20-22-31)30(25-41)18-12-13-23-38-34(42)33(39-35(43)46-36(3,4)5)32(27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-11,14-17,19-22,26,30,32-33,41H,12-13,18,23-25,37H2,1-5H3,(H,38,42)(H,39,43)/t30-,33-/m0/s1
InChIKey
RIZQZYAOEOUMIE-DITALETJSA-N
Compound name
tert-butyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.3451 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.35238 256.7
[M+Na]+ 689.33432 249.9
[M-H]- 665.33782 261.9
[M+NH4]+ 684.37892 253.5
[M+K]+ 705.30826 249.4
[M+H-H2O]+ 649.34236 245.4
[M+HCOO]- 711.34330 264.8
[M+CH3COO]- 725.35895 280.1
[M+Na-2H]- 687.31977 253.4
[M]+ 666.34455 259.2
[M]- 666.34565 259.2
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.