CID 101996806

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-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]oxychromenylium-5-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C42H47O23
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([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C42H46O23/c1-15-29(48)33(52)36(55)40(60-15)59-14-27-32(51)35(54)38(57)42(65-27)63-25-12-20-23(61-39(25)17-8-21(45)30(49)22(46)9-17)10-19(44)11-24(20)62-41-37(56)34(53)31(50)26(64-41)13-58-28(47)7-4-16-2-5-18(43)6-3-16/h2-12,15,26-27,29,31-38,40-42,48,50-57H,13-14H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t15-,26+,27+,29-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41+,42+/m0/s1
InChIKey
XJYKTQOUFOKCDP-YYYWGMDHSA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-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]oxychromenylium-5-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

919.2508 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.25808 281.4
[M+Na]+ 942.24002 287.8
[M-H]- 918.24352 280.5
[M+NH4]+ 937.28462 285.3
[M+K]+ 958.21396 282.8
[M+H-H2O]+ 902.24806 278.9
[M+HCOO]- 964.24900 286.1
[M+CH3COO]- 978.26465 288.9
[M+Na-2H]- 940.22547 311.1
[M]+ 919.25025 306.6
[M]- 919.25135 306.6
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.