CID 73443131

Ketocytochalasin

Structural Information

Molecular Formula
C28H33NO3
SMILES
C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/[C@@H](C1=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C
InChI
InChI=1S/C28H33NO3/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)24(30)14-13-18(2)26(17)31/h5-8,10-15,17-18,20,22-23,25H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20+,22-,23-,25-,28+/m0/s1
InChIKey
MZRDRLOYHFZNCS-IZVHRENNSA-N
Compound name
(1S,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,6,18-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.24603 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.25331 205.3
[M+Na]+ 454.23525 212.1
[M-H]- 430.23875 209.3
[M+NH4]+ 449.27985 216.2
[M+K]+ 470.20919 205.7
[M+H-H2O]+ 414.24329 200.1
[M+HCOO]- 476.24423 216.8
[M+CH3COO]- 490.25988 226.7
[M+Na-2H]- 452.22070 199.5
[M]+ 431.24548 200.0
[M]- 431.24658 200.0
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.