CID 10349838

Kalambroside a

Structural Information

Molecular Formula
C32H36O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)O)O)C5=CC(=C(C=C5)O)O)O)OC)OC(=O)C)O)O
InChI
InChI=1S/C32H36O18/c1-10-20(37)23(40)30(47-13(4)34)32(44-10)49-18-9-17-19(21(38)28(18)43-5)22(39)29(27(48-17)14-6-7-15(35)16(36)8-14)50-31-25(42)24(41)26(11(2)45-31)46-12(3)33/h6-11,20,23-26,30-32,35-38,40-42H,1-5H3/t10-,11-,20-,23+,24-,25+,26-,30+,31-,32-/m0/s1
InChIKey
NSKQDIIOJNPSLZ-QDXJZIDGSA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[7-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

708.1902 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.19748 256.4
[M+Na]+ 731.17942 259.7
[M-H]- 707.18292 254.9
[M+NH4]+ 726.22402 258.2
[M+K]+ 747.15336 252.5
[M+H-H2O]+ 691.18746 249.4
[M+HCOO]- 753.18840 259.8
[M+CH3COO]- 767.20405 263.3
[M+Na-2H]- 729.16487 281.0
[M]+ 708.18965 269.1
[M]- 708.19075 269.1
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