CID 442827

Trifolirhizin

Structural Information

Molecular Formula
C22H22O10
SMILES
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
InChI
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1
InChIKey
VGSYCWGXBYZLLE-QEEQPWONSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

31
References

288
Patents

446.1213 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12858 199.2
[M+Na]+ 469.11052 209.2
[M+NH4]+ 464.15512 204.8
[M+K]+ 485.08446 211.2
[M-H]- 445.11402 206.9
[M+Na-2H]- 467.09597 194.0
[M]+ 446.12075 202.7
[M]- 446.12185 202.7
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