CID 13892278

Cytochalasin j

Structural Information

Molecular Formula
C28H37NO4
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)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
InChI
InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,21-,22-,23+,24-,25+,27-,28+/m0/s1
InChIKey
UKQNIEMKORIOQM-RPSWBRMKSA-N
Compound name
(1R,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-dien-18-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

200
Patents

451.27225 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.279526 212.3
[M+Na]+ 474.261468 217.6
[M-H]- 450.264974 212.2
[M+NH4]+ 469.306073 222.4
[M+K]+ 490.235408 210.8
[M+H-H2O]+ 434.269510 208.7
[M+HCOO]- 496.270451 217.7
[M+CH3COO]- 510.286101 223.4
[M+Na-2H]- 472.246916 206.1
[M]+ 451.27170142 203.2
[M]- 451.27279858 203.2
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

No patent data available for this compound.