CID 155925464

(1r,2s)-2-benzoyl-8-[(z,1s,2s)-1,2-dihydroxyhex-3-enyl]-1,2-dihydroxy-7-methyl-9-oxa-3-azaspiro[4.4]non-7-ene-4,6-dione

Structural Information

Molecular Formula
C21H23NO8
SMILES
CC/C=C\[C@@H]([C@@H](C1=C(C(=O)C2(O1)[C@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)O)O)C)O)O
InChI
InChI=1S/C21H23NO8/c1-3-4-10-13(23)14(24)15-11(2)16(25)20(30-15)18(27)21(29,22-19(20)28)17(26)12-8-6-5-7-9-12/h4-10,13-14,18,23-24,27,29H,3H2,1-2H3,(H,22,28)/b10-4-/t13-,14-,18+,20?,21+/m0/s1
InChIKey
BCXXBFMWUYYHIF-PNUJLLKVSA-N
Compound name
(8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-8,9-dihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.14236 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.14964 193.6
[M+Na]+ 440.13158 199.0
[M-H]- 416.13508 196.0
[M+NH4]+ 435.17618 205.4
[M+K]+ 456.10552 196.1
[M+H-H2O]+ 400.13962 190.0
[M+HCOO]- 462.14056 203.5
[M+CH3COO]- 476.15621 214.2
[M+Na-2H]- 438.11703 189.6
[M]+ 417.14181 192.8
[M]- 417.14291 192.8
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.