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 213.4
[M+Na]+ 488.24075 219.6
[M-H]- 464.24425 213.7
[M+NH4]+ 483.28535 222.9
[M+K]+ 504.21469 213.1
[M+H-H2O]+ 448.24879 210.2
[M+HCOO]- 510.24973 219.1
[M+CH3COO]- 524.26538 226.6
[M+Na-2H]- 486.22620 207.1
[M]+ 465.25098 205.6
[M]- 465.25208 205.6
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

patents stripe