CID 14890570

Ncgc00179752-01

Structural Information

Molecular Formula
C27H32O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
InChI
InChI=1S/C27H32O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,24?,25?,26+,27-/m0/s1
InChIKey
QNBWZNSKXZKXGB-LIDZIRFCSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.17413 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.18141 234.5
[M+Na]+ 619.16335 237.2
[M-H]- 595.16685 228.9
[M+NH4]+ 614.20795 235.2
[M+K]+ 635.13729 234.4
[M+H-H2O]+ 579.17139 227.2
[M+HCOO]- 641.17233 237.2
[M+CH3COO]- 655.18798 241.3
[M+Na-2H]- 617.14880 257.9
[M]+ 596.17358 241.1
[M]- 596.17468 241.1
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

No patent data available for this compound.