CID 11944602

Picroside ii

Structural Information

Molecular Formula
C23H28O13
SMILES
COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1
InChIKey
AKNILCMFRRDTEY-NUGKWEEESA-N
Compound name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

98
References

1320
Patents

512.153 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.16028 201.4
[M+Na]+ 535.14222 206.9
[M-H]- 511.14572 207.5
[M+NH4]+ 530.18682 201.2
[M+K]+ 551.11616 208.6
[M+H-H2O]+ 495.15026 197.3
[M+HCOO]- 557.15120 203.7
[M+CH3COO]- 571.16685 236.8
[M+Na-2H]- 533.12767 224.5
[M]+ 512.15245 210.5
[M]- 512.15355 210.5
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