CID 45359930

Compound np-008750

Structural Information

Molecular Formula
C27H30O16
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C5=CC(=C(C=C5)O)O)O
InChI
InChI=1S/C27H30O16/c1-38-10-5-13(31)17-15(6-10)40-23(9-2-3-11(29)12(30)4-9)24(20(17)35)42-27-25(21(36)19(34)16(7-28)41-27)43-26-22(37)18(33)14(32)8-39-26/h2-6,14,16,18-19,21-22,25-34,36-37H,7-8H2,1H3/t14-,16-,18+,19-,21+,22-,25-,26+,27+/m1/s1
InChIKey
UKZBYNNIKTZZLT-QJQOJWJKSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1534 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.160676 236.9
[M+Na]+ 633.142618 240.5
[M-H]- 609.146124 232.4
[M+NH4]+ 628.187223 238.2
[M+K]+ 649.116558 236.6
[M+H-H2O]+ 593.150660 229.7
[M+HCOO]- 655.151601 240.1
[M+CH3COO]- 669.167251 244.1
[M+Na-2H]- 631.128066 259.7
[M]+ 610.15285142 245.6
[M]- 610.15394858 245.6
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.