CID 3011090

Schembl8337728

Structural Information

Molecular Formula
C40H52FN5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(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/C40H52FN5O5S/c1-27(2)25-46(52(50,51)32-18-19-33-29(22-32)15-12-20-42-33)26-35(47)34(21-28-13-9-8-10-14-28)44-38(49)37(39(3,4)5)45-36(48)24-43-40(6,7)30-16-11-17-31(41)23-30/h8-20,22-23,27,34-35,37,43,47H,21,24-26H2,1-7H3,(H,44,49)(H,45,48)/t34-,35+,37+/m0/s1
InChIKey
VEHLFHFWYJXTAX-UQDPWRLZSA-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]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

733.3673 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.37458 263.7
[M+Na]+ 756.35652 257.2
[M-H]- 732.36002 267.4
[M+NH4]+ 751.40112 257.6
[M+K]+ 772.33046 256.4
[M+H-H2O]+ 716.36456 252.0
[M+HCOO]- 778.36550 266.8
[M+CH3COO]- 792.38115 293.8
[M+Na-2H]- 754.34197 265.1
[M]+ 733.36675 265.5
[M]- 733.36785 265.5
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