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 262.0
[M+Na]+ 776.23722 265.1
[M-H]- 752.24072 258.9
[M+NH4]+ 771.28182 263.5
[M+K]+ 792.21116 261.7
[M+H-H2O]+ 736.24526 255.1
[M+HCOO]- 798.24620 264.8
[M+CH3COO]- 812.26185 268.2
[M+Na-2H]- 774.22267 288.7
[M]+ 753.24745 273.2
[M]- 753.24855 273.2
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

patents stripe