CID 5315462

Buddlenoid a

Structural Information

Molecular Formula
C30H26O13
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+/t21-,24-,26+,28-,30-/m1/s1
InChIKey
GVLNXQDHAFPPFW-HESOAOHTSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-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

1
References

6
Patents

594.1373 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.14458 236.6
[M+Na]+ 617.12652 239.8
[M-H]- 593.13002 243.1
[M+NH4]+ 612.17112 231.9
[M+K]+ 633.10046 241.3
[M+H-H2O]+ 577.13456 224.4
[M+HCOO]- 639.13550 241.3
[M+CH3COO]- 653.15115 252.3
[M+Na-2H]- 615.11197 256.5
[M]+ 594.13675 251.2
[M]- 594.13785 251.2
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