CID 3011031

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

Structural Information

Molecular Formula
C40H56F2N4O7
SMILES
CC(C)[C@@H](C(=O)NC(CC1CCCCC1)C(=O)C(C(C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)(F)F)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C40H56F2N4O7/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/h8-9,12-15,18-21,25-28,31-34H,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?/m0/s1
InChIKey
JXBLPKRPFZKUSZ-HHQDFCBRSA-N
Compound name
benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-6-methyl-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-oxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

742.4117 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.41898 270.0
[M+Na]+ 765.40092 257.9
[M-H]- 741.40442 257.5
[M+NH4]+ 760.44552 260.4
[M+K]+ 781.37486 261.2
[M+H-H2O]+ 725.40896 258.0
[M+HCOO]- 787.40990 235.6
[M+CH3COO]- 801.42555 296.5
[M+Na-2H]- 763.38637 257.1
[M]+ 742.41115 234.7
[M]- 742.41225 234.7
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