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 222.6
[M+Na]+ 661.23142 224.3
[M-H]- 637.23492 218.5
[M+NH4]+ 656.27602 223.4
[M+K]+ 677.20536 226.1
[M+H-H2O]+ 621.23946 216.3
[M+HCOO]- 683.24040 225.5
[M+CH3COO]- 697.25605 229.8
[M+Na-2H]- 659.21687 245.4
[M]+ 638.24165 223.8
[M]- 638.24275 223.8
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.