CID 5458385

Cytochalasin e

Structural Information

Molecular Formula
C28H33NO7
SMILES
C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@]2(C(=O)N[C@H]4CC5=CC=CC=C5)OC(=O)O/C=C/[C@@](C1=O)(C)O)C)C
InChI
InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26+,27+,28+/m0/s1
InChIKey
LAJXCUNOQSHRJO-ZYGJITOWSA-N
Compound name
(1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-5,11-diene-3,8,21-trione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

132
References

775
Patents

495.2257 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.23298 209.3
[M+Na]+ 518.21492 218.3
[M-H]- 494.21842 215.9
[M+NH4]+ 513.25952 213.1
[M+K]+ 534.18886 219.7
[M+H-H2O]+ 478.22296 208.0
[M+HCOO]- 540.22390 213.0
[M+CH3COO]- 554.23955 216.0
[M+Na-2H]- 516.20037 209.2
[M]+ 495.22515 212.2
[M]- 495.22625 212.2
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.