CID 101921701

Icaritin 3-o-rhamnoside

Structural Information

Molecular Formula
C27H32O11
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CCC(C)(C)O)C4=CC=C(C=C4)OC)O)O)O
InChI
InChI=1S/C27H32O11/c1-12-19(30)21(32)22(33)26(36-12)38-25-20(31)18-17(29)11-16(28)15(9-10-27(2,3)34)24(18)37-23(25)13-5-7-14(35-4)8-6-13/h5-8,11-12,19,21-22,26,28-30,32-34H,9-10H2,1-4H3/t12-,19-,21+,22+,26-/m0/s1
InChIKey
MDKYYFBRCUVEAN-GULSFEPBSA-N
Compound name
5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.19446 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.20174 227.3
[M+Na]+ 555.18368 232.4
[M-H]- 531.18718 232.2
[M+NH4]+ 550.22828 227.3
[M+K]+ 571.15762 233.5
[M+H-H2O]+ 515.19172 217.6
[M+HCOO]- 577.19266 232.4
[M+CH3COO]- 591.20831 244.5
[M+Na-2H]- 553.16913 225.4
[M]+ 532.19391 232.5
[M]- 532.19501 232.5
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.