CID 23250609

3-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C30H33O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)COC(=O)CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C30H32O19/c1-9-21(38)24(41)26(43)29(45-9)49-28-25(42)23(40)18(8-44-20(37)7-19(35)36)48-30(28)47-17-6-12-13(32)4-11(31)5-16(12)46-27(17)10-2-14(33)22(39)15(34)3-10/h2-6,9,18,21,23-26,28-30,38,40-43H,7-8H2,1H3,(H5-,31,32,33,34,35,36,39)/p+1/t9-,18+,21-,23+,24+,25-,26+,28+,29-,30+/m0/s1
InChIKey
CABNHGLPEDRJTD-JBCSUJJOSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.1616 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.16888 247.6
[M+Na]+ 720.15082 252.2
[M-H]- 696.15432 244.9
[M+NH4]+ 715.19542 250.4
[M+K]+ 736.12476 247.6
[M+H-H2O]+ 680.15886 242.0
[M+HCOO]- 742.15980 252.1
[M+CH3COO]- 756.17545 255.8
[M+Na-2H]- 718.13627 274.3
[M]+ 697.16105 270.3
[M]- 697.16215 270.3
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.