CID 139591401

Cytochalasin j2

Structural Information

Molecular Formula
C28H35NO3
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)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
InChI
InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-15,17,19,22-26,30-31H,4,9,16H2,1-3H3,(H,29,32)/b12-8+,14-13+,18-15-/t17-,19+,22-,23-,24+,25-,26+,28+/m0/s1
InChIKey
CZABEFNJKKLRKT-ZCTQIHNESA-N
Compound name
(1R,2R,3E,5Z,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,5,9-trien-18-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2617 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.26898 208.1
[M+Na]+ 456.25092 213.8
[M-H]- 432.25442 209.5
[M+NH4]+ 451.29552 217.7
[M+K]+ 472.22486 206.5
[M+H-H2O]+ 416.25896 203.7
[M+HCOO]- 478.25990 216.4
[M+CH3COO]- 492.27555 213.9
[M+Na-2H]- 454.23637 201.5
[M]+ 433.26115 200.1
[M]- 433.26225 200.1
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.