CID 503222

Schembl7388227

Structural Information

Molecular Formula
C40H50N6O6S
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)S(=O)(=O)C3=CC=NC=C3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C40H50N6O6S/c1-26(2)36(44-37(48)32-16-15-28-13-9-10-14-31(28)42-32)39(50)43-33(23-27-11-7-6-8-12-27)35(47)25-46-22-19-30(24-34(46)38(49)45-40(3,4)5)53(51,52)29-17-20-41-21-18-29/h6-18,20-21,26,30,33-36,47H,19,22-25H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t30-,33+,34+,35-,36+/m1/s1
InChIKey
UZUFAUMTQYAHLB-AIIVFDHXSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyridin-4-ylsulfonylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

742.35126 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.35854 256.5
[M+Na]+ 765.34048 249.1
[M-H]- 741.34398 260.6
[M+NH4]+ 760.38508 246.4
[M+K]+ 781.31442 247.5
[M+H-H2O]+ 725.34852 245.1
[M+HCOO]- 787.34946 254.9
[M+CH3COO]- 801.36511 289.2
[M+Na-2H]- 763.32593 257.3
[M]+ 742.35071 254.3
[M]- 742.35181 254.3
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