CID 492548

Chembl2371317

Structural Information

Molecular Formula
C21H27F2N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C21H27F2N3O7/c1-3-12(2)17(26-21(32)33-11-13-7-5-4-6-8-13)19(29)24-10-16(27)25-14(9-15(22)23)18(28)20(30)31/h4-8,12,14-15,17H,3,9-11H2,1-2H3,(H,24,29)(H,25,27)(H,26,32)(H,30,31)/t12-,14-,17-/m0/s1
InChIKey
CSOXHFPGHWCJLW-JDFRZJQESA-N
Compound name
(3S)-5,5-difluoro-3-[[2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.1817 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.18898 209.2
[M+Na]+ 494.17092 207.0
[M-H]- 470.17442 206.7
[M+NH4]+ 489.21552 213.6
[M+K]+ 510.14486 208.0
[M+H-H2O]+ 454.17896 198.6
[M+HCOO]- 516.17990 197.4
[M+CH3COO]- 530.19555 241.7
[M+Na-2H]- 492.15637 200.7
[M]+ 471.18115 207.5
[M]- 471.18225 207.5
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.