CID 131698796

Ht-2 toxin 3-glucuronide

Structural Information

Molecular Formula
C28H40O14
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)C(=O)O)O)O)O)O)C)COC(=O)C
InChI
InChI=1S/C28H40O14/c1-11(2)6-16(30)39-14-8-27(9-37-13(4)29)15(7-12(14)3)40-23-21(22(34)26(27,5)28(23)10-38-28)42-25-19(33)17(31)18(32)20(41-25)24(35)36/h7,11,14-15,17-23,25,31-34H,6,8-10H2,1-5H3,(H,35,36)/t14-,15+,17-,18-,19+,20-,21+,22+,23+,25-,26+,27+,28-/m0/s1
InChIKey
XRCGZVWSCBGTFJ-CHSZPMLASA-N
Compound name
(2S,3S,4S,5R,6R)-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-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

600.2418 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.24908 214.4
[M+Na]+ 623.23102 217.4
[M-H]- 599.23452 213.2
[M+NH4]+ 618.27562 215.9
[M+K]+ 639.20496 213.2
[M+H-H2O]+ 583.23906 204.5
[M+HCOO]- 645.24000 218.3
[M+CH3COO]- 659.25565 257.3
[M+Na-2H]- 621.21647 237.0
[M]+ 600.24125 220.9
[M]- 600.24235 220.9
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.