CID 3011030

3,6-bis-(cbz-valinyl-amino)-7-cyclohexyl-5 hydroxy-4,4-difluoro-2-methylheptane

Structural Information

Molecular Formula
C40H58F2N4O7
SMILES
CC(C)[C@@H](C(=O)NC(CC1CCCCC1)C(C(C(C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)(F)F)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C40H58F2N4O7/c1-25(2)32(44-38(50)52-23-29-18-12-8-13-19-29)36(48)43-31(22-28-16-10-7-11-17-28)35(47)40(41,42)34(27(5)6)46-37(49)33(26(3)4)45-39(51)53-24-30-20-14-9-15-21-30/h8-9,12-15,18-21,25-28,31-35,47H,7,10-11,16-17,22-24H2,1-6H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)/t31?,32-,33-,34?,35?/m0/s1
InChIKey
JODLVMIRKCNKSV-POFMRAQWSA-N
Compound name
benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-3-hydroxy-6-methyl-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

744.42737 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.43465 269.9
[M+Na]+ 767.41659 257.0
[M-H]- 743.42009 269.9
[M+NH4]+ 762.46119 258.2
[M+K]+ 783.39053 260.5
[M+H-H2O]+ 727.42463 258.2
[M+HCOO]- 789.42557 233.5
[M+CH3COO]- 803.44122 295.3
[M+Na-2H]- 765.40204 256.7
[M]+ 744.42682 263.8
[M]- 744.42792 263.8
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