CID 3008194

2-hydroxy-4-[4-hydroxy-2-nonyl-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-nonylbenzoic acid

Structural Information

Molecular Formula
C38H56O12
SMILES
CCCCCCCCCC1=C(C(=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC3=CC(=C(C(=C3)O)C(=O)O)CCCCCCCCC
InChI
InChI=1S/C38H56O12/c1-3-5-7-9-11-13-15-17-24-19-26(40)21-29(49-38-35(44)34(43)33(42)30(23-39)50-38)32(24)37(47)48-27-20-25(31(36(45)46)28(41)22-27)18-16-14-12-10-8-6-4-2/h19-22,30,33-35,38-44H,3-18,23H2,1-2H3,(H,45,46)/t30-,33-,34+,35-,38-/m1/s1
InChIKey
GBXMNTLQBMLGFM-IHQQTPIISA-N
Compound name
2-hydroxy-4-[4-hydroxy-2-nonyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-nonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

704.3772 Da
Monoisotopic Mass

9.7
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

patents stripe