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]+ 429.15441 197.1
[M+Na]+ 451.13635 204.4
[M-H]- 427.13985 202.1
[M+NH4]+ 446.18095 208.7
[M+K]+ 467.11029 204.0
[M+H-H2O]+ 411.14439 190.8
[M+HCOO]- 473.14533 203.2
[M+CH3COO]- 487.16098 205.4
[M+Na-2H]- 449.12180 200.0
[M]+ 428.14658 201.9
[M]- 428.14768 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.