CID 6433890

Deactylzygosporin a

Structural Information

Molecular Formula
C28H35NO5
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3C2([C@@H](/C=C/[C@@](C1=O)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
InChI
InChI=1S/C28H35NO5/c1-16-9-8-12-20-24(31)18(3)17(2)23-21(15-19-10-6-5-7-11-19)29-26(33)28(20,23)22(30)13-14-27(4,34)25(16)32/h5-8,10-14,16-17,20-24,30-31,34H,3,9,15H2,1-2,4H3,(H,29,33)/b12-8+,14-13+/t16-,17+,20-,21-,22+,23-,24+,27+,28?/m0/s1
InChIKey
DMUBZPWTFAPROZ-HSPYIAISSA-N
Compound name
(2R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-6,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.25153 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.25881 210.3
[M+Na]+ 488.24075 219.6
[M+NH4]+ 483.28535 216.8
[M+K]+ 504.21469 212.0
[M-H]- 464.24425 211.9
[M+Na-2H]- 486.22620 213.0
[M]+ 465.25098 211.8
[M]- 465.25208 211.8
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.