CID 102119111

3-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3,4-dihydroxy-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C29H30O17
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)COC(=O)CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C29H30O17/c30-11-3-1-10(2-4-11)16-6-14(33)20-12(31)5-13(32)21(26(20)44-16)27-28(46-29-25(41)22(38)15(34)8-43-29)24(40)23(39)17(45-27)9-42-19(37)7-18(35)36/h1-6,15,17,22-25,27-32,34,38-41H,7-9H2,(H,35,36)/t15-,17-,22+,23-,24+,25-,27+,28-,29+/m1/s1
InChIKey
QCKLWMZDBAKXMG-YLTLDQLXSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.1483 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.15558 243.5
[M+Na]+ 673.13752 246.0
[M-H]- 649.14102 240.7
[M+NH4]+ 668.18212 244.9
[M+K]+ 689.11146 241.8
[M+H-H2O]+ 633.14556 235.1
[M+HCOO]- 695.14650 246.6
[M+CH3COO]- 709.16215 250.5
[M+Na-2H]- 671.12297 266.9
[M]+ 650.14775 255.1
[M]- 650.14885 255.1
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.