CID 176514889

Suw124 & vorinostat

Structural Information

Molecular Formula
C42H64O14
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]3CCCC(O3)C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)CO
InChI
InChI=1S/C42H64O14/c1-6-7-8-9-10-14-36(45)55-40-28(21-38(47)51-5)20-34-25-35(26-43)54-39(48)23-29(44)22-30-12-11-13-31(52-30)24-33-18-27(19-37(46)50-4)17-32(53-33)15-16-41(2,3)42(40,49)56-34/h15-16,19,21,29-35,40,43-44,49H,6-14,17-18,20,22-26H2,1-5H3/b16-15+,27-19+,28-21+/t29-,30+,31?,32+,33+,34+,35-,40+,42-/m1/s1
InChIKey
KVMNWHUUVCQHCF-SFMICLQLSA-N
Compound name
[(3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10-dimethyl-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

0
References

0
Patents

792.4296 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.43688 280.0
[M+Na]+ 815.41882 278.4
[M-H]- 791.42232 274.3
[M+NH4]+ 810.46342 278.0
[M+K]+ 831.39276 266.3
[M+H-H2O]+ 775.42686 263.5
[M+HCOO]- 837.42780 279.1
[M+CH3COO]- 851.44345 286.2
[M+Na-2H]- 813.40427 298.6
[M]+ 792.42905 283.7
[M]- 792.43015 283.7
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.