CID 129904099

Methyl (2s)-2-[(1s,5s,6r)-6-[[(1s)-1-(hydroxymethyl)-3-methyl-butyl]carbamoyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methyl-pentanoate

Structural Information

Molecular Formula
C19H32N2O7
SMILES
CC(C)C[C@@H](CO)NC(=O)[C@H]1[C@H]2C(=O)N(C[C@H](O2)O1)[C@@H](CC(C)C)C(=O)OC
InChI
InChI=1S/C19H32N2O7/c1-10(2)6-12(9-22)20-17(23)15-16-18(24)21(8-14(27-15)28-16)13(7-11(3)4)19(25)26-5/h10-16,22H,6-9H2,1-5H3,(H,20,23)/t12-,13-,14-,15+,16-/m0/s1
InChIKey
PCZHJBMSSIXLMR-GVRJEKJASA-N
Compound name
methyl (2S)-2-[(1S,5S,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.22095 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.22823 198.9
[M+Na]+ 423.21017 199.6
[M-H]- 399.21367 198.7
[M+NH4]+ 418.25477 207.8
[M+K]+ 439.18411 201.9
[M+H-H2O]+ 383.21821 193.0
[M+HCOO]- 445.21915 206.8
[M+CH3COO]- 459.23480 227.8
[M+Na-2H]- 421.19562 193.3
[M]+ 400.22040 202.6
[M]- 400.22150 202.6
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.