CID 503722

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[(4-hydroxy-2,6-dimethyl-phenyl)methylamino]-5-oxo-pentyl]-n-tert-butyl-4-(2-thienylsulfonyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C34H46N4O6S2
SMILES
CC1=CC(=CC(=C1CNC(=O)[C@H](CC2=CC=CC=C2)C[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)S(=O)(=O)C4=CC=CS4)O)C)O
InChI
InChI=1S/C34H46N4O6S2/c1-23-16-27(39)17-24(2)29(23)20-35-32(41)26(18-25-10-7-6-8-11-25)19-28(40)21-37-13-14-38(46(43,44)31-12-9-15-45-31)22-30(37)33(42)36-34(3,4)5/h6-12,15-17,26,28,30,39-40H,13-14,18-22H2,1-5H3,(H,35,41)(H,36,42)/t26-,28+,30+/m1/s1
InChIKey
QFHSEPSATCMBAS-BOACMQGQSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[(4-hydroxy-2,6-dimethylphenyl)methylamino]-5-oxopentyl]-N-tert-butyl-4-thiophen-2-ylsulfonylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.2859 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.29318 251.0
[M+Na]+ 693.27512 247.9
[M-H]- 669.27862 255.6
[M+NH4]+ 688.31972 247.6
[M+K]+ 709.24906 243.2
[M+H-H2O]+ 653.28316 242.5
[M+HCOO]- 715.28410 249.3
[M+CH3COO]- 729.29975 269.4
[M+Na-2H]- 691.26057 247.2
[M]+ 670.28535 251.8
[M]- 670.28645 251.8
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.