CID 6448299

Safflor yellow a

Structural Information

Molecular Formula
C27H30O15
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC5C3OC(C(C5O)O)CO)O)O
InChI
InChI=1S/C27H30O15/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-37,39H,7-8H2/b6-3+/t12?,13-,16-,17?,19+,20?,21-,22?,23?,26-,27?/m1/s1
InChIKey
CHYLAEHATFZYSW-YFGZFMDZSA-N
Compound name
3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

594.15845 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 228.0
[M+Na]+ 617.14767 230.3
[M-H]- 593.15117 224.2
[M+NH4]+ 612.19227 229.2
[M+K]+ 633.12161 231.5
[M+H-H2O]+ 577.15571 221.0
[M+HCOO]- 639.15665 231.2
[M+CH3COO]- 653.17230 235.4
[M+Na-2H]- 615.13312 248.1
[M]+ 594.15790 233.9
[M]- 594.15900 233.9
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