CID 90992861

Pd005528

Structural Information

Molecular Formula
C22H30O8
SMILES
C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)CC=C[C@@H]([C@H](O5)CO)O)O[C@H]3[C@@H]2O
InChI
InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1
InChIKey
VDRIXSJOPKVWKM-DJKPALJCSA-N
Compound name
(1R,3S,4R,5R,11S,13R,15S,17R,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-triene-4,21-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

422.19406 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.20134 173.4
[M+Na]+ 445.18328 176.5
[M-H]- 421.18678 176.7
[M+NH4]+ 440.22788 175.8
[M+K]+ 461.15722 178.4
[M+H-H2O]+ 405.19132 171.2
[M+HCOO]- 467.19226 173.8
[M+CH3COO]- 481.20791 175.1
[M+Na-2H]- 443.16873 172.2
[M]+ 422.19351 170.8
[M]- 422.19461 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe