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

757
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

literature stripe

Patent stripe

patents stripe