CID 127043393

Chembl3809997

Structural Information

Molecular Formula
C33H38O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H38O18/c1-11-22(39)26(43)28(45)31(49-11)20-24(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-30(19)21(25(20)42)32-29(46)27(44)23(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,22-23,26-29,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)/t11-,16+,22-,23+,26+,27-,28+,29+,31-,32-,33?/m0/s1
InChIKey
HJERPRJJPPOOLZ-IUVMVBMLSA-N
Compound name
5-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.2058 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.21308 252.5
[M+Na]+ 745.19502 256.0
[M-H]- 721.19852 251.1
[M+NH4]+ 740.23962 254.5
[M+K]+ 761.16896 250.6
[M+H-H2O]+ 705.20306 244.8
[M+HCOO]- 767.20400 256.0
[M+CH3COO]- 781.21965 259.7
[M+Na-2H]- 743.18047 277.7
[M]+ 722.20525 264.7
[M]- 722.20635 264.7
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

No patent data available for this compound.