CID 10393571

3-hydroxy-3-methyl-5-oxo-5-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid

Structural Information

Molecular Formula
C29H32O13
SMILES
CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C)OC(=CC2=O)C4=CC=CC=C4)O
InChI
InChI=1S/C29H32O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-9,18,23-25,28,34-38H,10-12H2,1-3H3,(H,31,32)/t18-,23-,24+,25-,28+,29?/m1/s1
InChIKey
KMYUBNLNPRIIHP-BFMJGJGLSA-N
Compound name
3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.18427 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.19155 233.8
[M+Na]+ 611.17349 236.1
[M-H]- 587.17699 238.0
[M+NH4]+ 606.21809 230.5
[M+K]+ 627.14743 239.4
[M+H-H2O]+ 571.18153 223.9
[M+HCOO]- 633.18247 237.0
[M+CH3COO]- 647.19812 254.4
[M+Na-2H]- 609.15894 255.4
[M]+ 588.18372 247.4
[M]- 588.18482 247.4
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

No patent data available for this compound.