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]+ 861.39368 266.9
[M+Na]+ 883.37562 270.6
[M-H]- 859.37912 267.4
[M+NH4]+ 878.42022 269.0
[M+K]+ 899.34956 270.0
[M+H-H2O]+ 843.38366 263.1
[M+HCOO]- 905.38460 270.2
[M+CH3COO]- 919.40025 273.3
[M+Na-2H]- 881.36107 282.7
[M]+ 860.38585 270.6
[M]- 860.38695 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.