CID 5481831

Methyl (3s,4r)-5,5,5-trifluoro-3-hydroxy-4-[[(2s)-2-[[(3s,4r)-5,5,5-trifluoro-3-hydroxy-4-(phenoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate

Structural Information

Molecular Formula
C21H25F6N3O8
SMILES
C[C@@H](C(=O)N[C@H]([C@H](CC(=O)OC)O)C(F)(F)F)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)OC1=CC=CC=C1)O
InChI
InChI=1S/C21H25F6N3O8/c1-10(18(35)29-16(20(22,23)24)13(32)9-15(34)37-2)28-14(33)8-12(31)17(21(25,26)27)30-19(36)38-11-6-4-3-5-7-11/h3-7,10,12-13,16-17,31-32H,8-9H2,1-2H3,(H,28,33)(H,29,35)(H,30,36)/t10-,12-,13-,16+,17+/m0/s1
InChIKey
CXYSJEFKJJEICT-AWKHGQQRSA-N
Compound name
methyl (3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-(phenoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1546 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.16188 199.3
[M+Na]+ 584.14382 212.2
[M-H]- 560.14732 214.6
[M+NH4]+ 579.18842 212.1
[M+K]+ 600.11776 208.2
[M+H-H2O]+ 544.15186 198.9
[M+HCOO]- 606.15280 193.8
[M+CH3COO]- 620.16845 251.4
[M+Na-2H]- 582.12927 194.4
[M]+ 561.15405 189.0
[M]- 561.15515 189.0
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.