CID 10817508

Chembl335309

Structural Information

Molecular Formula
C30H45F2N5O6
SMILES
C[C@@H](C(=O)C(C(=O)NCC1=CC=CC=C1)(F)F)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C
InChI
InChI=1S/C30H45F2N5O6/c1-18(24(40)30(31,32)27(43)33-17-19-13-11-10-12-14-19)34-25(41)20(15-22(39)37(8)9)35-26(42)23(29(5,6)7)36-21(38)16-28(2,3)4/h10-14,18,20,23H,15-17H2,1-9H3,(H,33,43)(H,34,41)(H,35,42)(H,36,38)/t18-,20-,23+/m0/s1
InChIKey
GDTHWYXYAHWUFN-GREBRCKQSA-N
Compound name
(2S)-N-[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxopentan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

609.3338 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.34108 216.6
[M+Na]+ 632.32302 235.6
[M-H]- 608.32652 238.5
[M+NH4]+ 627.36762 236.0
[M+K]+ 648.29696 233.0
[M+H-H2O]+ 592.33106 216.0
[M+HCOO]- 654.33200 209.8
[M+CH3COO]- 668.34765 278.0
[M+Na-2H]- 630.30847 213.5
[M]+ 609.33325 211.1
[M]- 609.33435 211.1
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.