CID 10440090

Complanatoside b

Structural Information

Molecular Formula
C33H40O20
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C33H40O20/c1-46-14-6-15(37)19-16(7-14)49-26(12-2-4-13(5-3-12)48-30-25(43)23(41)20(38)17(8-34)50-30)27(22(19)40)52-31-28(24(42)21(39)18(9-35)51-31)53-32-29(44)33(45,10-36)11-47-32/h2-7,17-18,20-21,23-25,28-32,34-39,41-45H,8-11H2,1H3/t17-,18-,20-,21-,23+,24+,25-,28-,29+,30-,31+,32+,33-/m1/s1
InChIKey
YCXFPUHHUJNTNY-CUCHOISXSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

756.2113 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.218576 259.5
[M+Na]+ 779.200518 262.9
[M-H]- 755.204024 257.1
[M+NH4]+ 774.245123 261.3
[M+K]+ 795.174458 262.9
[M+H-H2O]+ 739.208560 255.0
[M+HCOO]- 801.209501 262.6
[M+CH3COO]- 815.225151 266.1
[M+Na-2H]- 777.185966 281.0
[M]+ 756.21075142 266.8
[M]- 756.21184858 266.8
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

patents stripe