CID 9811353

Bimosiamose

Structural Information

Molecular Formula
C46H54O16
SMILES
C1=CC(=CC(=C1)C2=C(C=CC(=C2)CCCCCCC3=CC(=C(C=C3)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=CC(=C5)CC(=O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CC(=O)O
InChI
InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1
InChIKey
RYWCQJDEHXJHRI-XJMXIVSISA-N
Compound name
2-[3-[5-[6-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

1708
Patents

862.3412 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.34848 288.5
[M+Na]+ 885.33042 290.5
[M+NH4]+ 880.37502 289.9
[M+K]+ 901.30436 293.3
[M-H]- 861.33392 284.6
[M+Na-2H]- 883.31587 309.6
[M]+ 862.34065 288.6
[M]- 862.34175 288.6
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