CID 3011096

Schembl8337713

Structural Information

Molecular Formula
C37H48FN5O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)CNC(C)(C)C2=CC(=CC=C2)F)O)S(=O)(=O)C3=CC4=C(C=C3)N=CS4
InChI
InChI=1S/C37H48FN5O5S2/c1-24(2)21-43(50(47,48)29-15-16-30-33(19-29)49-23-39-30)22-32(44)31(17-26-11-8-7-9-12-26)41-36(46)35(25(3)4)42-34(45)20-40-37(5,6)27-13-10-14-28(38)18-27/h7-16,18-19,23-25,31-32,35,40,44H,17,20-22H2,1-6H3,(H,41,46)(H,42,45)/t31-,32+,35-/m0/s1
InChIKey
CSVQACYCBLZRIP-UKAHRKLESA-N
Compound name
(2S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[2-(3-fluorophenyl)propan-2-ylamino]acetyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

725.3081 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.31538 261.5
[M+Na]+ 748.29732 256.1
[M-H]- 724.30082 265.7
[M+NH4]+ 743.34192 258.1
[M+K]+ 764.27126 254.2
[M+H-H2O]+ 708.30536 251.8
[M+HCOO]- 770.30630 263.2
[M+CH3COO]- 784.32195 288.2
[M+Na-2H]- 746.28277 261.5
[M]+ 725.30755 266.0
[M]- 725.30865 266.0
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