CID 513962

Chembl207077

Structural Information

Molecular Formula
C36H49N5O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)N3CCOCC3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C36H49N5O6S/c1-27(2)25-41(48(45,46)32-18-16-30(37)17-19-32)31(26-42)15-9-10-20-38-35(43)34(39-36(44)40-21-23-47-24-22-40)33(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-14,16-19,27,31,33-34,42H,9-10,15,20-26,37H2,1-2H3,(H,38,43)(H,39,44)/t31-,34-/m0/s1
InChIKey
ZRVQPJBFUVAVQF-VBTAUBHQSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]morpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

679.34033 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.34761 253.6
[M+Na]+ 702.32955 245.1
[M-H]- 678.33305 260.2
[M+NH4]+ 697.37415 246.3
[M+K]+ 718.30349 244.7
[M+H-H2O]+ 662.33759 241.2
[M+HCOO]- 724.33853 258.5
[M+CH3COO]- 738.35418 281.2
[M+Na-2H]- 700.31500 250.5
[M]+ 679.33978 251.3
[M]- 679.34088 251.3
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

No patent data available for this compound.