CID 74977494

Vitexin 7-rutinoside

Structural Information

Molecular Formula
C33H40O19
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C(=C3)O)C(=O)C=C(O4)C5=CC=C(C=C5)O)C6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O19/c1-10-21(38)24(41)28(45)32(48-10)47-9-18-23(40)26(43)29(46)33(52-18)51-16-7-14(37)19-13(36)6-15(11-2-4-12(35)5-3-11)49-30(19)20(16)31-27(44)25(42)22(39)17(8-34)50-31/h2-7,10,17-18,21-29,31-35,37-46H,8-9H2,1H3
InChIKey
HGBXMQQIDYBMQP-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.2164 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.22368 257.0
[M+Na]+ 763.20562 260.3
[M-H]- 739.20912 253.0
[M+NH4]+ 758.25022 258.6
[M+K]+ 779.17956 257.9
[M+H-H2O]+ 723.21366 253.5
[M+HCOO]- 785.21460 260.0
[M+CH3COO]- 799.23025 263.5
[M+Na-2H]- 761.19107 283.0
[M]+ 740.21585 266.6
[M]- 740.21695 266.6
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.