CID 44257973

Orientin 7-glucoside

Structural Information

Molecular Formula
C27H30O16
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c28-6-15-19(34)21(36)23(38)26(41-15)18-14(42-27-24(39)22(37)20(35)16(7-29)43-27)5-12(33)17-11(32)4-13(40-25(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-24,26-31,33-39H,6-7H2/t15?,16?,19-,20-,21+,22+,23?,24?,26+,27-/m1/s1
InChIKey
SPAHGZOYBCREJA-NRNYDKAHSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5-hydroxy-8-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

610.1534 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.160676 233.8
[M+Na]+ 633.142618 237.7
[M-H]- 609.146124 229.3
[M+NH4]+ 628.187223 235.2
[M+K]+ 649.116558 234.6
[M+H-H2O]+ 593.150660 227.2
[M+HCOO]- 655.151601 237.2
[M+CH3COO]- 669.167251 241.3
[M+Na-2H]- 631.128066 257.5
[M]+ 610.15285142 242.9
[M]- 610.15394858 242.9
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.