CID 5478828

Chembl133759

Structural Information

Molecular Formula
C37H64N4O7
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)NCC(C)(C)C)C2(CCCC2)C(=O)O)C(C)(C)C)C
InChI
InChI=1S/C37H64N4O7/c1-22-15-14-16-23(2)27(22)39-33(48)41-28(36(9,10)11)25(42)19-24(20-26(43)35(6,7)8)30(44)40-29(31(45)38-21-34(3,4)5)37(32(46)47)17-12-13-18-37/h22-24,27-29H,12-21H2,1-11H3,(H,38,45)(H,40,44)(H,46,47)(H2,39,41,48)/t22-,23+,24-,27?,28+,29+/m0/s1
InChIKey
HBAOAJGHLATXGY-NWEDLRDOSA-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-(2,2-dimethylpropylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.4775 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.48478 235.9
[M+Na]+ 699.46672 252.0
[M-H]- 675.47022 253.9
[M+NH4]+ 694.51132 251.8
[M+K]+ 715.44066 250.7
[M+H-H2O]+ 659.47476 233.8
[M+HCOO]- 721.47570 231.9
[M+CH3COO]- 735.49135 285.1
[M+Na-2H]- 697.45217 227.8
[M]+ 676.47695 232.4
[M]- 676.47805 232.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.