CID 3011094

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[1h-indazol-6-ylsulfonyl(isobutyl)amino]propyl]-2-[[2-[[1-(3-fluorophenyl)-1-methyl-ethyl]amino]acetyl]amino]-3,3-dimethyl-butanamide

Structural Information

Molecular Formula
C38H51FN6O5S
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)C=NN4
InChI
InChI=1S/C38H51FN6O5S/c1-25(2)23-45(51(49,50)30-17-16-27-21-41-44-31(27)20-30)24-33(46)32(18-26-12-9-8-10-13-26)42-36(48)35(37(3,4)5)43-34(47)22-40-38(6,7)28-14-11-15-29(39)19-28/h8-17,19-21,25,32-33,35,40,46H,18,22-24H2,1-7H3,(H,41,44)(H,42,48)(H,43,47)/t32-,33+,35+/m0/s1
InChIKey
XLQCBIZJZGMAKS-VUHKNJSWSA-N
Compound name
(2S)-2-[[2-[2-(3-fluorophenyl)propan-2-ylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[1H-indazol-6-ylsulfonyl(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

722.36255 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.36983 260.8
[M+Na]+ 745.35177 255.4
[M-H]- 721.35527 264.2
[M+NH4]+ 740.39637 255.6
[M+K]+ 761.32571 254.4
[M+H-H2O]+ 705.35981 250.8
[M+HCOO]- 767.36075 264.4
[M+CH3COO]- 781.37640 288.2
[M+Na-2H]- 743.33722 262.0
[M]+ 722.36200 263.2
[M]- 722.36310 263.2
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