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
3
Annotation Hits

10
References

277
Patents

451.27225 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.27953 212.3
[M+Na]+ 474.26147 217.6
[M-H]- 450.26497 212.2
[M+NH4]+ 469.30607 222.4
[M+K]+ 490.23541 210.8
[M+H-H2O]+ 434.26951 208.7
[M+HCOO]- 496.27045 217.7
[M+CH3COO]- 510.28610 223.4
[M+Na-2H]- 472.24692 206.1
[M]+ 451.27170 203.2
[M]- 451.27280 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.