CID 5745913

Rutin s

Structural Information

Molecular Formula
C34H43NO18
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)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=C(C(=C(C=C5)O)O)CNCCCCCC(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C34H43NO18/c1-13-23(41)27(45)29(47)33(50-13)49-12-20-25(43)28(46)30(48)34(52-20)53-32-26(44)22-18(38)9-14(36)10-19(22)51-31(32)15-6-7-17(37)24(42)16(15)11-35-8-4-2-3-5-21(39)40/h6-7,9-10,13,20,23,25,27-30,33-38,41-43,45-48H,2-5,8,11-12H2,1H3,(H,39,40)/t13-,20+,23-,25+,27+,28-,29+,30+,33+,34-/m0/s1
InChIKey
HWAVUEMZTKZXLB-QMJCJEQYSA-N
Compound name
6-[[6-[5,7-dihydroxy-4-oxo-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]oxychromen-2-yl]-2,3-dihydroxyphenyl]methylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.248 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.25528 259.0
[M+Na]+ 776.23722 260.2
[M+NH4]+ 771.28182 259.9
[M+K]+ 792.21116 264.5
[M-H]- 752.24072 253.9
[M+Na-2H]- 774.22267 280.1
[M]+ 753.24745 258.3
[M]- 753.24855 258.3
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.