CID 75144767

[5-hydroxy-5-(hydroxymethyl)-10-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate

Structural Information

Molecular Formula
C27H42O17
SMILES
CC(C)CC(=O)OC1C2C(C3C(C2(CO)O)O3)C(=CO1)COC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C27H42O17/c1-9(2)3-13(30)43-24-15-14(22-23(44-22)27(15,37)8-29)10(5-38-24)6-39-25-21(36)19(34)17(32)12(42-25)7-40-26-20(35)18(33)16(31)11(4-28)41-26/h5,9,11-12,14-26,28-29,31-37H,3-4,6-8H2,1-2H3
InChIKey
ZTHFWSGQXKJHJD-UHFFFAOYSA-N
Compound name
[5-hydroxy-5-(hydroxymethyl)-10-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

638.2422 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.24948 244.2
[M+Na]+ 661.23142 243.8
[M+NH4]+ 656.27602 243.4
[M+K]+ 677.20536 249.1
[M-H]- 637.23492 237.0
[M+Na-2H]- 659.21687 258.0
[M]+ 638.24165 241.6
[M]- 638.24275 241.6
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.