CID 5478829

Chembl337406

Structural Information

Molecular Formula
C39H68N4O8
SMILES
C[C@@H]1CCC[C@@H](C1NC(=O)N[C@H](C(=O)C[C@@H](CC(=O)C(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)CO)C2(CCCC2)C(=O)O)C(C)(C)C)C
InChI
InChI=1S/C39H68N4O8/c1-23-15-14-16-24(2)29(23)41-35(51)43-30(38(9,10)11)27(45)19-25(20-28(46)37(6,7)8)32(47)42-31(39(34(49)50)17-12-13-18-39)33(48)40-26(22-44)21-36(3,4)5/h23-26,29-31,44H,12-22H2,1-11H3,(H,40,48)(H,42,47)(H,49,50)(H2,41,43,51)/t23-,24+,25-,26-,29?,30+,31+/m0/s1
InChIKey
IZKIFAPYEQGURM-RZWMVFLDSA-N
Compound name
1-[(1S)-1-[[(2R,5S)-5-[[(2S,6R)-2,6-dimethylcyclohexyl]carbamoylamino]-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.5037 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.51098 238.7
[M+Na]+ 743.49292 253.2
[M-H]- 719.49642 257.1
[M+NH4]+ 738.53752 254.4
[M+K]+ 759.46686 253.5
[M+H-H2O]+ 703.50096 235.9
[M+HCOO]- 765.50190 229.9
[M+CH3COO]- 779.51755 291.4
[M+Na-2H]- 741.47837 275.7
[M]+ 720.50315 235.0
[M]- 720.50425 235.0
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

No patent data available for this compound.