CID 157009834

Operculin vii

Structural Information

Molecular Formula
C68H120O25
SMILES
CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)CCCCCCCCC)O)O)OC6C(C(C(C(O6)CO)O)O)O
InChI
InChI=1S/C68H120O25/c1-8-11-14-16-18-19-23-27-33-38-48(72)89-63-62(93-65-54(78)51(75)50(74)45(39-69)86-65)59(91-64-55(79)53(77)57(41(5)82-64)87-46(70)36-31-26-21-17-15-12-9-2)43(7)84-68(63)90-58-42(6)83-67-61(56(58)80)88-47(71)37-32-28-24-20-22-25-30-35-44(34-29-13-10-3)85-66-60(92-67)52(76)49(73)40(4)81-66/h40-45,49-69,73-80H,8-39H2,1-7H3
InChIKey
SNOPFOASRYQPCY-UHFFFAOYSA-N
Compound name
[5-(5-decanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1336.8119 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1337.8192 374.6
[M+Na]+ 1359.8011 372.7
[M+NH4]+ 1354.8457 373.7
[M+K]+ 1375.7751 377.6
[M-H]- 1335.8046 369.0
[M+Na-2H]- 1357.7866 396.0
[M]+ 1336.8114 373.5
[M]- 1336.8124 373.5
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

No patent data available for this compound.