CID 3011093

Schembl8331210

Structural Information

Molecular Formula
C40H52FN5O5S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC3=C(C=C2)N=CC=C3)O)NC(=O)CNC(C)(C)C4=CC(=CC=C4)F
InChI
InChI=1S/C40H52FN5O5S/c1-7-28(4)38(45-37(48)24-43-40(5,6)31-16-11-17-32(41)23-31)39(49)44-35(21-29-13-9-8-10-14-29)36(47)26-46(25-27(2)3)52(50,51)33-18-19-34-30(22-33)15-12-20-42-34/h8-20,22-23,27-28,35-36,38,43,47H,7,21,24-26H2,1-6H3,(H,44,49)(H,45,48)/t28?,35-,36+,38-/m0/s1
InChIKey
CWUDSSBYHSNWDO-KDGUJGPBSA-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-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

733.3673 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.37458 265.2
[M+Na]+ 756.35652 258.1
[M-H]- 732.36002 268.6
[M+NH4]+ 751.40112 258.8
[M+K]+ 772.33046 257.0
[M+H-H2O]+ 716.36456 253.1
[M+HCOO]- 778.36550 268.8
[M+CH3COO]- 792.38115 294.9
[M+Na-2H]- 754.34197 263.9
[M]+ 733.36675 267.1
[M]- 733.36785 267.1
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