CID 3011089

Schembl8334805

Structural Information

Molecular Formula
C36H50FN5O5S
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=CC=C(C=C3)N
InChI
InChI=1S/C36H50FN5O5S/c1-24(2)22-42(48(46,47)30-17-15-29(38)16-18-30)23-32(43)31(19-26-11-8-7-9-12-26)40-35(45)34(25(3)4)41-33(44)21-39-36(5,6)27-13-10-14-28(37)20-27/h7-18,20,24-25,31-32,34,39,43H,19,21-23,38H2,1-6H3,(H,40,45)(H,41,44)/t31-,32+,34-/m0/s1
InChIKey
TULYRWHLINWRKL-MVIDNBQJSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(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

683.3517 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.35898 257.4
[M+Na]+ 706.34092 250.5
[M-H]- 682.34442 261.4
[M+NH4]+ 701.38552 253.3
[M+K]+ 722.31486 250.1
[M+H-H2O]+ 666.34896 245.6
[M+HCOO]- 728.34990 264.3
[M+CH3COO]- 742.36555 288.9
[M+Na-2H]- 704.32637 252.9
[M]+ 683.35115 257.1
[M]- 683.35225 257.1
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