CID 456215

367281-49-0

Structural Information

Molecular Formula
C35H48FN5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNCC2=CC(=CC=C2)F)O)S(=O)(=O)C3=CC=CC(=C3)N
InChI
InChI=1S/C35H48FN5O5S/c1-24(2)22-41(47(45,46)29-16-10-15-28(37)19-29)23-31(42)30(18-25-11-7-6-8-12-25)39-34(44)33(35(3,4)5)40-32(43)21-38-20-26-13-9-14-27(36)17-26/h6-17,19,24,30-31,33,38,42H,18,20-23,37H2,1-5H3,(H,39,44)(H,40,43)/t30-,31+,33+/m0/s1
InChIKey
PNIFFZXGBAYVMQ-RKKDRKJOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1272
Patents

669.336 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.34328 249.9
[M+Na]+ 692.32522 250.8
[M+NH4]+ 687.36982 249.3
[M+K]+ 708.29916 248.4
[M-H]- 668.32872 251.2
[M+Na-2H]- 690.31067 253.6
[M]+ 669.33545 249.9
[M]- 669.33655 249.9
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