CID 10697365

Chembl132475

Structural Information

Molecular Formula
C22H36F3N5O6
SMILES
CCCC(C(=O)C(F)(F)F)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C22H36F3N5O6/c1-7-8-13(18(33)22(23,24)25)28-19(34)14(9-15(26)32)29-20(35)17(11(4)5)30-21(36)16(10(2)3)27-12(6)31/h10-11,13-14,16-17H,7-9H2,1-6H3,(H2,26,32)(H,27,31)(H,28,34)(H,29,35)(H,30,36)/t13?,14-,16-,17-/m0/s1
InChIKey
SILVVKZWHAZWME-NLWFQUIISA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(1,1,1-trifluoro-2-oxohexan-3-yl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.2618 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.26908 206.6
[M+Na]+ 546.25102 224.0
[M-H]- 522.25452 226.2
[M+NH4]+ 541.29562 222.5
[M+K]+ 562.22496 221.2
[M+H-H2O]+ 506.25906 207.5
[M+HCOO]- 568.26000 188.0
[M+CH3COO]- 582.27565 262.4
[M+Na-2H]- 544.23647 203.8
[M]+ 523.26125 194.4
[M]- 523.26235 194.4
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.