CID 3011086

Schembl8337023

Structural Information

Molecular Formula
C37H52FN5O5S
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=C(C=C2)F)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C37H52FN5O5S/c1-25(2)23-43(49(47,48)30-19-17-29(39)18-20-30)24-32(44)31(21-26-11-9-8-10-12-26)41-35(46)34(36(3,4)5)42-33(45)22-40-37(6,7)27-13-15-28(38)16-14-27/h8-20,25,31-32,34,40,44H,21-24,39H2,1-7H3,(H,41,46)(H,42,45)/t31-,32+,34+/m0/s1
InChIKey
BZZUQPNANBSTDO-VOTWKOMSSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[2-(4-fluorophenyl)propan-2-ylamino]acetyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

697.3673 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.37458 258.6
[M+Na]+ 720.35652 251.8
[M-H]- 696.36002 262.6
[M+NH4]+ 715.40112 254.2
[M+K]+ 736.33046 251.6
[M+H-H2O]+ 680.36456 247.1
[M+HCOO]- 742.36550 264.7
[M+CH3COO]- 756.38115 290.4
[M+Na-2H]- 718.34197 256.5
[M]+ 697.36675 258.5
[M]- 697.36785 258.5
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