CID 503192

Schembl7389688

Structural Information

Molecular Formula
C39H53N5O5
SMILES
CC[C@H](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)C3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C39H53N5O5/c1-6-27(2)35(42-38(48)49-26-31-19-13-14-21-40-31)37(47)41-32(23-28-15-9-7-10-16-28)34(45)25-44-22-20-30(29-17-11-8-12-18-29)24-33(44)36(46)43-39(3,4)5/h7-19,21,27,30,32-35,45H,6,20,22-26H2,1-5H3,(H,41,47)(H,42,48)(H,43,46)/t27-,30+,32-,33-,34+,35-/m0/s1
InChIKey
VYERRBWHEUGMQL-WHBRBTLESA-N
Compound name
pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

671.40466 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.41194 256.9
[M+Na]+ 694.39388 248.4
[M-H]- 670.39738 261.6
[M+NH4]+ 689.43848 249.7
[M+K]+ 710.36782 246.7
[M+H-H2O]+ 654.40192 243.7
[M+HCOO]- 716.40286 262.9
[M+CH3COO]- 730.41851 280.0
[M+Na-2H]- 692.37933 250.9
[M]+ 671.40411 252.7
[M]- 671.40521 252.7
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