CID 503199

Schembl7380881

Structural Information

Molecular Formula
C38H51N5O5S
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)SC3=CC=NC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H51N5O5S/c1-26(2)34(41-37(47)48-25-28-14-10-7-11-15-28)36(46)40-31(22-27-12-8-6-9-13-27)33(44)24-43-21-18-30(49-29-16-19-39-20-17-29)23-32(43)35(45)42-38(3,4)5/h6-17,19-20,26,30-34,44H,18,21-25H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t30-,31+,32+,33-,34+/m1/s1
InChIKey
KSYVCEIXAZJSOQ-YODGASFJSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyridin-4-ylsulfanylpiperidin-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

3
Patents

689.3611 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.36838 255.9
[M+Na]+ 712.35032 247.7
[M-H]- 688.35382 260.2
[M+NH4]+ 707.39492 248.7
[M+K]+ 728.32426 245.1
[M+H-H2O]+ 672.35836 243.8
[M+HCOO]- 734.35930 257.7
[M+CH3COO]- 748.37495 280.0
[M+Na-2H]- 710.33577 251.0
[M]+ 689.36055 253.8
[M]- 689.36165 253.8
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

patents stripe