CID 472436

(2s)-n-[(1s,2r)-3-[(3-acetamidophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C36H42N6O7S
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)C4=CC=CC(=C4)NC(=O)C
InChI
InChI=1S/C36H42N6O7S/c1-23(2)21-42(50(48,49)28-14-9-13-27(19-28)38-24(3)43)22-33(44)31(18-25-10-5-4-6-11-25)40-36(47)32(20-34(37)45)41-35(46)30-17-16-26-12-7-8-15-29(26)39-30/h4-17,19,23,31-33,44H,18,20-22H2,1-3H3,(H2,37,45)(H,38,43)(H,40,47)(H,41,46)/t31-,32-,33+/m0/s1
InChIKey
QXSULWNEFHWFMQ-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3-acetamidophenyl)sulfonyl-(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

0
Patents

702.28357 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.29085 253.4
[M+Na]+ 725.27279 246.3
[M-H]- 701.27629 258.3
[M+NH4]+ 720.31739 247.2
[M+K]+ 741.24673 247.3
[M+H-H2O]+ 685.28083 242.2
[M+HCOO]- 747.28177 260.8
[M+CH3COO]- 761.29742 290.2
[M+Na-2H]- 723.25824 283.9
[M]+ 702.28302 254.6
[M]- 702.28412 254.6
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

No patent data available for this compound.