CID 503202

Schembl7392681

Structural Information

Molecular Formula
C40H54N4O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C40H54N4O5S/c1-28(2)36(42-39(48)49-26-30-17-11-7-12-18-30)38(47)41-33(23-29-15-9-6-10-16-29)35(45)25-44-22-21-32(50-27-31-19-13-8-14-20-31)24-34(44)37(46)43-40(3,4)5/h6-20,28,32-36,45H,21-27H2,1-5H3,(H,41,47)(H,42,48)(H,43,46)/t32-,33+,34+,35-,36+/m1/s1
InChIKey
XEJSYKJTJSOIKL-BVMCXEQJSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-4-benzylsulfanyl-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

702.3815 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.38878 262.0
[M+Na]+ 725.37072 252.8
[M-H]- 701.37422 266.8
[M+NH4]+ 720.41532 255.5
[M+K]+ 741.34466 250.3
[M+H-H2O]+ 685.37876 250.0
[M+HCOO]- 747.37970 264.2
[M+CH3COO]- 761.39535 283.0
[M+Na-2H]- 723.35617 255.5
[M]+ 702.38095 260.0
[M]- 702.38205 260.0
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