CID 3010360

Schembl15095210

Structural Information

Molecular Formula
C41H50N4O5S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)CSC4=CC=CC=N4)O
InChI
InChI=1S/C41H50N4O5S/c1-28(2)22-35(44-38(48)27-51-39-20-11-12-21-42-39)41(49)45-34(24-32-18-9-6-10-19-32)36(46)25-33(23-31-16-7-5-8-17-31)43-37(47)26-50-40-29(3)14-13-15-30(40)4/h5-21,28,33-36,46H,22-27H2,1-4H3,(H,43,47)(H,44,48)(H,45,49)/t33-,34-,35-,36-/m0/s1
InChIKey
SEJNDJAAOHGYQP-ZYADHFCISA-N
Compound name
(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

710.3502 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.35748 267.5
[M+Na]+ 733.33942 259.8
[M-H]- 709.34292 273.2
[M+NH4]+ 728.38402 260.4
[M+K]+ 749.31336 256.4
[M+H-H2O]+ 693.34746 254.3
[M+HCOO]- 755.34840 273.8
[M+CH3COO]- 769.36405 285.5
[M+Na-2H]- 731.32487 260.4
[M]+ 710.34965 269.5
[M]- 710.35075 269.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe