CID 3008195

4-[2-heptadecyl-6-hydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoyl]oxy-2-hydroxy-6-methyl-benzoic acid

Structural Information

Molecular Formula
C38H56O12
SMILES
CCCCCCCCCCCCCCCCCC1=C(C(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O
InChI
InChI=1S/C38H56O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-20-27(49-38-35(44)34(43)33(42)30(23-39)50-38)22-29(41)32(25)37(47)48-26-19-24(2)31(36(45)46)28(40)21-26/h19-22,30,33-35,38-44H,3-18,23H2,1-2H3,(H,45,46)/t30-,33+,34+,35-,38-/m1/s1
InChIKey
ASZOLIVKKLGEBU-YXCSLKQPSA-N
Compound name
4-[2-heptadecyl-6-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

704.3772 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.38448 270.9
[M+Na]+ 727.36642 267.2
[M-H]- 703.36992 269.6
[M+NH4]+ 722.41102 262.8
[M+K]+ 743.34036 266.3
[M+H-H2O]+ 687.37446 259.3
[M+HCOO]- 749.37540 272.2
[M+CH3COO]- 763.39105 274.7
[M+Na-2H]- 725.35187 257.7
[M]+ 704.37665 277.6
[M]- 704.37775 277.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.