CID 44257048

Pelargonidin 3-(6''-ferulylsambubioside)-5-(6'''-malonylglucoside)

Structural Information

Molecular Formula
C45H49O25
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)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)CC(=O)O)O)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O
InChI
InChI=1S/C45H48O25/c1-61-27-10-18(2-8-23(27)48)3-9-32(52)62-16-30-36(56)38(58)42(70-43-39(59)34(54)24(49)15-64-43)45(69-30)67-28-13-22-25(65-41(28)19-4-6-20(46)7-5-19)11-21(47)12-26(22)66-44-40(60)37(57)35(55)29(68-44)17-63-33(53)14-31(50)51/h2-13,24,29-30,34-40,42-45,49,54-60H,14-17H2,1H3,(H3-,46,47,48,50,51,52)/p+1/t24-,29-,30-,34+,35-,36-,37+,38+,39-,40-,42-,43+,44-,45-/m1/s1
InChIKey
VVTNDZIJGOAFJM-BABNTAEOSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

989.2563 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.26358 295.7
[M+Na]+ 1012.2455 300.2
[M-H]- 988.24902 296.5
[M+NH4]+ 1007.2901 299.3
[M+K]+ 1028.2195 294.4
[M+H-H2O]+ 972.25356 291.3
[M+HCOO]- 1034.2545 299.8
[M+CH3COO]- 1048.2702 302.2
[M+Na-2H]- 1010.2310 324.9
[M]+ 989.25575 321.6
[M]- 989.25685 321.6
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.