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
2
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 200.7
[M+Na]+ 502.21600 203.1
[M-H]- 478.21950 195.0
[M+NH4]+ 497.26060 211.8
[M+K]+ 518.18994 194.4
[M+H-H2O]+ 462.22404 189.9
[M+HCOO]- 524.22498 192.8
[M+CH3COO]- 538.24063 202.1
[M+Na-2H]- 500.20145 203.1
[M]+ 479.22623 194.2
[M]- 479.22733 194.2
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.