CID 503190

Schembl7390009

Structural Information

Molecular Formula
C41H49N5O5S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC4=CC=CC=C4C=C3)O)SC5=CC=CC=C5
InChI
InChI=1S/C41H49N5O5S/c1-41(2,3)45-40(51)35-24-32(52-31-16-8-5-9-17-31)20-21-46(35)26-36(47)33(22-27-12-6-4-7-13-27)43-39(50)34(25-37(42)48)44-38(49)30-19-18-28-14-10-11-15-29(28)23-30/h4-19,23,32-36,47H,20-22,24-26H2,1-3H3,(H2,42,48)(H,43,50)(H,44,49)(H,45,51)/t32-,33+,34+,35+,36-/m1/s1
InChIKey
JTEPIYXSCMGSOM-QHDLJYJXSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(naphthalene-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

723.34546 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.35274 257.7
[M+Na]+ 746.33468 249.1
[M-H]- 722.33818 262.7
[M+NH4]+ 741.37928 250.4
[M+K]+ 762.30862 246.7
[M+H-H2O]+ 706.34272 246.2
[M+HCOO]- 768.34366 259.6
[M+CH3COO]- 782.35931 290.1
[M+Na-2H]- 744.32013 254.8
[M]+ 723.34491 253.3
[M]- 723.34601 253.3
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

patents stripe