CID 71752941

1147403-03-9

Structural Information

Molecular Formula
C23H33N3O8
SMILES
C1C[C@H](N(C1)C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C#N
InChI
InChI=1S/C23H33N3O8/c24-9-14-2-1-3-26(14)15(27)10-25-22-5-12-4-13(6-22)8-23(7-12,11-22)34-21-18(30)16(28)17(29)19(33-21)20(31)32/h12-14,16-19,21,25,28-30H,1-8,10-11H2,(H,31,32)/t12-,13+,14-,16-,17-,18+,19-,21-,22?,23?/m0/s1
InChIKey
PSIDBGKCTWXOHS-BADMEQAASA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.22678 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.23406 208.5
[M+Na]+ 502.21600 210.0
[M+NH4]+ 497.26060 212.0
[M+K]+ 518.18994 203.2
[M-H]- 478.21950 198.2
[M+Na-2H]- 500.20145 198.1
[M]+ 479.22623 204.4
[M]- 479.22733 204.4
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.