CID 101422758

Isoviolanthin

Structural Information

Molecular Formula
C27H30O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)26(39-8)15-19(33)14-11(30)6-12(9-2-4-10(29)5-3-9)40-25(14)16(20(15)34)27-24(38)22(36)18(32)13(7-28)41-27/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1
InChIKey
TWBWSPDILHVKEV-RSPRXDBDSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

578.1636 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.17088 230.3
[M+Na]+ 601.15282 234.8
[M-H]- 577.15632 225.9
[M+NH4]+ 596.19742 232.1
[M+K]+ 617.12676 231.1
[M+H-H2O]+ 561.16086 223.4
[M+HCOO]- 623.16180 234.1
[M+CH3COO]- 637.17745 238.3
[M+Na-2H]- 599.13827 254.5
[M]+ 578.16305 241.1
[M]- 578.16415 241.1
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

No patent data available for this compound.