CID 21577888

Flavaprin

Structural Information

Molecular Formula
C26H30O10
SMILES
CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
InChI
InChI=1S/C26H30O10/c1-12(2)3-8-15-19(35-26-24(33)23(32)22(31)20(11-27)36-26)10-17(30)21-16(29)9-18(34-25(15)21)13-4-6-14(28)7-5-13/h3-7,10,18,20,22-24,26-28,30-33H,8-9,11H2,1-2H3/t18-,20+,22+,23-,24+,26+/m0/s1
InChIKey
BMYUIXRQCPBGKG-WTYMVSKMSA-N
Compound name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

502.1839 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.19118 220.3
[M+Na]+ 525.17312 223.7
[M-H]- 501.17662 224.2
[M+NH4]+ 520.21772 221.1
[M+K]+ 541.14706 222.8
[M+H-H2O]+ 485.18116 211.1
[M+HCOO]- 547.18210 223.9
[M+CH3COO]- 561.19775 237.7
[M+Na-2H]- 523.15857 214.9
[M]+ 502.18335 219.9
[M]- 502.18445 219.9
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

No patent data available for this compound.