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 358.0
[M+Na]+ 1359.8011 355.5
[M-H]- 1335.8046 353.4
[M+NH4]+ 1354.8457 356.6
[M+K]+ 1375.7751 348.1
[M+H-H2O]+ 1319.8092 353.9
[M+HCOO]- 1381.8101 355.9
[M+CH3COO]- 1395.8258 356.9
[M+Na-2H]- 1357.7866 388.4
[M]+ 1336.8114 360.9
[M]- 1336.8124 360.9
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.