CID 165362854

Ht-2 toxin-malonylglucose

Structural Information

Molecular Formula
C31H44O16
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C)COC(=O)C
InChI
InChI=1S/C31H44O16/c1-13(2)6-21(36)44-16-9-30(11-42-15(4)32)18(7-14(16)3)46-27-25(26(40)29(30,5)31(27)12-43-31)47-28-24(39)23(38)22(37)17(45-28)10-41-20(35)8-19(33)34/h7,13,16-18,22-28,37-40H,6,8-12H2,1-5H3,(H,33,34)/t16-,17+,18+,22+,23-,24+,25+,26+,27+,28-,29+,30+,31-/m0/s1
InChIKey
NXHKVPIXMWUGKZ-GOBCNMAISA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[(1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-11-hydroxy-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

672.26294 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.27022 224.5
[M+Na]+ 695.25216 226.7
[M-H]- 671.25566 224.2
[M+NH4]+ 690.29676 226.0
[M+K]+ 711.22610 221.9
[M+H-H2O]+ 655.26020 214.4
[M+HCOO]- 717.26114 228.2
[M+CH3COO]- 731.27679 269.8
[M+Na-2H]- 693.23761 247.5
[M]+ 672.26239 231.6
[M]- 672.26349 231.6
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.