CID 3011092

Schembl8330572

Structural Information

Molecular Formula
C39H50FN5O5S
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=CC=C4
InChI
InChI=1S/C39H50FN5O5S/c1-26(2)24-45(51(49,50)32-17-18-33-29(21-32)14-11-19-41-33)25-35(46)34(20-28-12-8-7-9-13-28)43-38(48)37(27(3)4)44-36(47)23-42-39(5,6)30-15-10-16-31(40)22-30/h7-19,21-22,26-27,34-35,37,42,46H,20,23-25H2,1-6H3,(H,43,48)(H,44,47)/t34-,35+,37-/m0/s1
InChIKey
KBINVDUPMXXXBI-NIOPZXMRSA-N
Compound name
(2S)-2-[[2-[2-(3-fluorophenyl)propan-2-ylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(quinolin-6-ylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

719.3517 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.35898 261.5
[M+Na]+ 742.34092 254.8
[M-H]- 718.34442 265.1
[M+NH4]+ 737.38552 255.7
[M+K]+ 758.31486 253.8
[M+H-H2O]+ 702.34896 249.5
[M+HCOO]- 764.34990 265.3
[M+CH3COO]- 778.36555 292.3
[M+Na-2H]- 740.32637 260.5
[M]+ 719.35115 263.1
[M]- 719.35225 263.1
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