CID 155539460

Suw133 & vorinostat

Structural Information

Molecular Formula
C44H68O15
SMILES
CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4CC(=C)C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)CO
InChI
InChI=1S/C44H68O15/c1-9-10-11-12-13-14-37(48)57-40-29(20-38(49)53-8)19-32-23-35(26-45)56-39(50)22-30(47)21-33-24-36(54-28(3)46)42(6,7)43(51,58-33)25-34-18-27(2)17-31(55-34)15-16-41(4,5)44(40,52)59-32/h15-16,20,30-36,40,45,47,51-52H,2,9-14,17-19,21-26H2,1,3-8H3/b16-15+,29-20+/t30-,31+,32+,33-,34+,35-,36+,40+,43+,44-/m1/s1
InChIKey
UDSQPXVXFQXRAO-AQLDYIDOSA-N
Compound name
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

836.4558 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.46308 273.0
[M+Na]+ 859.44502 272.7
[M-H]- 835.44852 268.8
[M+NH4]+ 854.48962 271.7
[M+K]+ 875.41896 257.1
[M+H-H2O]+ 819.45306 258.0
[M+HCOO]- 881.45400 273.0
[M+CH3COO]- 895.46965 276.2
[M+Na-2H]- 857.43047 294.3
[M]+ 836.45525 277.5
[M]- 836.45635 277.5
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.