CID 5319939

Multiflorin a

Structural Information

Molecular Formula
C29H32O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O
InChI
InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s1
InChIKey
KXOPSQZLBRPJGX-KEBUVGJQSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

39
Patents

636.169 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.17628 243.1
[M+Na]+ 659.15822 246.5
[M-H]- 635.16172 239.8
[M+NH4]+ 654.20282 244.6
[M+K]+ 675.13216 241.5
[M+H-H2O]+ 619.16626 235.4
[M+HCOO]- 681.16720 246.4
[M+CH3COO]- 695.18285 250.3
[M+Na-2H]- 657.14367 266.5
[M]+ 636.16845 254.1
[M]- 636.16955 254.1
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