CID 138374191

Holothurin b

Structural Information

Molecular Formula
C41H64O17S
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4(C(C3(C)C)CCC5C4=CC(C67C5(CC[C@@]6([C@@](OC7=O)(C)[C@@H]8CCC(O8)(C)C)O)C)O)C)OS(=O)(=O)O)O)O)O)O
InChI
InChI=1S/C41H64O17S/c1-19-27(43)29(45)30(46)32(53-19)55-31-28(44)22(58-59(49,50)51)18-52-33(31)54-25-12-14-37(6)21-17-24(42)41-34(47)57-39(8,26-11-13-35(2,3)56-26)40(41,48)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5/h17,19-20,22-33,42-46,48H,9-16,18H2,1-8H3,(H,49,50,51)/t19-,20?,22-,23?,24?,25+,26+,27-,28+,29+,30-,31-,32+,33+,37-,38?,39-,40+,41?/m1/s1
InChIKey
HZPAESJKKJRHHK-XWAIDOQQSA-N
Compound name
[(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

860.3864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.393676 266.9
[M+Na]+ 883.375618 270.6
[M-H]- 859.379124 267.4
[M+NH4]+ 878.420223 269.0
[M+K]+ 899.349558 270.0
[M+H-H2O]+ 843.383660 263.1
[M+HCOO]- 905.384601 270.2
[M+CH3COO]- 919.400251 273.3
[M+Na-2H]- 881.361066 282.7
[M]+ 860.38585142 270.6
[M]- 860.38694858 270.6
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.