CID 171120004

Cytochalasin j1

Structural Information

Molecular Formula
C29H39NO4
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)OC)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
InChI
InChI=1S/C29H39NO4/c1-18-10-9-13-22-26(32)20(3)19(2)25-23(16-21-11-7-6-8-12-21)30-27(33)29(22,25)24(31)14-15-28(4,17-18)34-5/h6-9,11-15,18-19,22-26,31-32H,3,10,16-17H2,1-2,4-5H3,(H,30,33)/b13-9+,15-14+/t18-,19+,22-,23-,24+,25-,26+,28-,29+/m0/s1
InChIKey
LIZLHKYMYYPMJW-DMFFLRLSSA-N
Compound name
(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,12-dihydroxy-5-methoxy-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
1
Annotation Hits

0
References

0
Patents

465.2879 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.29518 215.3
[M+Na]+ 488.27712 220.6
[M-H]- 464.28062 216.3
[M+NH4]+ 483.32172 225.4
[M+K]+ 504.25106 214.3
[M+H-H2O]+ 448.28516 211.1
[M+HCOO]- 510.28610 221.9
[M+CH3COO]- 524.30175 228.3
[M+Na-2H]- 486.26257 209.0
[M]+ 465.28735 208.2
[M]- 465.28845 208.2
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.