CID 6445221

Isozygosporin a

Structural Information

Molecular Formula
C30H37NO6
SMILES
C[C@H]1C/C=C\[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C\[C@@](C1=O)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)OC(=O)C
InChI
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(37-20(4)32)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(33)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9-,15-14-/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1
InChIKey
ZDNUNEDKLIRILA-IRESTULGSA-N
Compound name
[(1R,2R,3Z,5R,7S,9Z,11R,12S,14S,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.2621 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.26938 221.1
[M+Na]+ 530.25132 226.4
[M-H]- 506.25482 222.3
[M+NH4]+ 525.29592 229.3
[M+K]+ 546.22526 221.3
[M+H-H2O]+ 490.25936 217.7
[M+HCOO]- 552.26030 226.9
[M+CH3COO]- 566.27595 236.4
[M+Na-2H]- 528.23677 213.8
[M]+ 507.26155 215.7
[M]- 507.26265 215.7
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.