CID 131750938

Simonin v

Structural Information

Molecular Formula
C66H116O24
SMILES
CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)CCCCCCC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)C)O)O)CCCCC)C)C)C
InChI
InChI=1S/C66H116O24/c1-9-12-15-17-18-19-22-26-31-35-44(67)84-55-40(6)80-63(53(76)51(55)74)88-57-42(8)82-66(61(86-46(69)37-30-24-16-13-10-2)60(57)90-62-52(75)49(72)47(70)38(4)78-62)87-56-41(7)81-65-59(54(56)77)85-45(68)36-32-27-23-20-21-25-29-34-43(33-28-14-11-3)83-64-58(89-65)50(73)48(71)39(5)79-64/h38-43,47-66,70-77H,9-37H2,1-8H3
InChIKey
NQDAYVPCMIYPCA-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-6-[(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-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1292.7856 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1293.7929 354.2
[M+Na]+ 1315.7748 351.7
[M-H]- 1291.7783 349.3
[M+NH4]+ 1310.8194 352.8
[M+K]+ 1331.7488 344.1
[M+H-H2O]+ 1275.7829 349.9
[M+HCOO]- 1337.7838 352.1
[M+CH3COO]- 1351.7995 353.3
[M+Na-2H]- 1313.7603 384.2
[M]+ 1292.7851 357.8
[M]- 1292.7861 357.8
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

No patent data available for this compound.