CID 472585

(2s)-n-[(1s,2s)-3-({[4-(acetylamino)phenyl]sulfonyl}(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl]-4-oxo-2-(2-quinolylcarbonylamino)pentanamide

Structural Information

Molecular Formula
C37H43N5O7S
SMILES
CC(C)CN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)C)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C4=CC=C(C=C4)NC(=O)C
InChI
InChI=1S/C37H43N5O7S/c1-24(2)22-42(50(48,49)30-17-15-29(16-18-30)38-26(4)44)23-35(45)33(21-27-10-6-5-7-11-27)40-37(47)34(20-25(3)43)41-36(46)32-19-14-28-12-8-9-13-31(28)39-32/h5-19,24,33-35,45H,20-23H2,1-4H3,(H,38,44)(H,40,47)(H,41,46)/t33-,34-,35-/m0/s1
InChIKey
JLIMBNIPEPGTOI-IMKBVMFZSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.2883 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.29558 256.2
[M+Na]+ 724.27752 249.5
[M-H]- 700.28102 261.5
[M+NH4]+ 719.32212 250.6
[M+K]+ 740.25146 250.0
[M+H-H2O]+ 684.28556 244.9
[M+HCOO]- 746.28650 262.9
[M+CH3COO]- 760.30215 287.8
[M+Na-2H]- 722.26297 255.0
[M]+ 701.28775 259.2
[M]- 701.28885 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.