CID 101318290

(1r,6r,12s,13s)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene-12,13-diol

Structural Information

Molecular Formula
C23H24O8
SMILES
COC1=C(C=C2C(=C1)[C@]3([C@@H](CO2)OC4=C([C@@H]3O)C=CC5=C4C[C@@H](O5)C(=C)CO)O)OC
InChI
InChI=1S/C23H24O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,22,24-26H,1,6,9-10H2,2-3H3/t16-,20-,22+,23-/m1/s1
InChIKey
NCYYYSSAGZJHHG-UCMODRJZSA-N
Compound name
(1R,6R,12S,13S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene-12,13-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.14713 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.154406 197.1
[M+Na]+ 451.136348 204.4
[M-H]- 427.139854 202.1
[M+NH4]+ 446.180953 208.7
[M+K]+ 467.110288 204.0
[M+H-H2O]+ 411.144390 190.8
[M+HCOO]- 473.145331 203.2
[M+CH3COO]- 487.160981 205.4
[M+Na-2H]- 449.121796 200.0
[M]+ 428.14658142 201.9
[M]- 428.14767858 201.9
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.