CID 101616451

Spinosin c

Structural Information

Molecular Formula
C37H38O17
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O
InChI
InChI=1S/C37H38O17/c1-49-22-13-23-27(20(41)12-21(51-23)17-5-9-19(40)10-6-17)31(45)28(22)35-36(33(47)29(43)24(14-38)52-35)54-37-34(48)32(46)30(44)25(53-37)15-50-26(42)11-4-16-2-7-18(39)8-3-16/h2-13,24-25,29-30,32-40,43-48H,14-15H2,1H3/b11-4+/t24-,25-,29-,30-,32+,33+,34-,35+,36-,37+/m1/s1
InChIKey
GIFDFLYIKYFTAD-KZOQXDEYSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

754.2109 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.21818 262.7
[M+Na]+ 777.20012 267.6
[M-H]- 753.20362 261.0
[M+NH4]+ 772.24472 265.1
[M+K]+ 793.17406 261.1
[M+H-H2O]+ 737.20816 253.9
[M+HCOO]- 799.20910 266.4
[M+CH3COO]- 813.22475 269.7
[M+Na-2H]- 775.18557 286.7
[M]+ 754.21035 278.3
[M]- 754.21145 278.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe