CID 73443132

Iso-precytochalasin

Structural Information

Molecular Formula
C28H33NO4
SMILES
C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)C/C=C(/C1=O)\C)C)C
InChI
InChI=1S/C28H33NO4/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)33-24(30)14-13-18(2)26(17)31/h5-8,10-13,15,17,20,22-23,25H,9,14,16H2,1-4H3,(H,29,32)/b12-8+,18-13+/t17-,20+,22-,23-,25-,28+/m0/s1
InChIKey
WVTWBOYGCFLJLV-JDQBXGEPSA-N
Compound name
(1R,5E,8S,10E,12S,15S,16S,17S)-17-benzyl-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10,13-triene-3,7,19-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.24097 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.24825 208.3
[M+Na]+ 470.23019 215.0
[M-H]- 446.23369 213.3
[M+NH4]+ 465.27479 217.1
[M+K]+ 486.20413 210.4
[M+H-H2O]+ 430.23823 203.4
[M+HCOO]- 492.23917 218.6
[M+CH3COO]- 506.25482 215.4
[M+Na-2H]- 468.21564 203.1
[M]+ 447.24042 204.0
[M]- 447.24152 204.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.