CID 85092366

Simonin iv

Structural Information

Molecular Formula
C68H120O24
SMILES
CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)CCCCCCCCC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)C)O)O)CCCCC)C)C)C
InChI
InChI=1S/C68H120O24/c1-9-12-15-17-19-20-24-28-32-37-46(69)86-57-42(6)82-65(55(78)53(57)76)90-59-44(8)84-68(63(88-48(71)39-34-27-22-18-16-13-10-2)62(59)92-64-54(77)51(74)49(72)40(4)80-64)89-58-43(7)83-67-61(56(58)79)87-47(70)38-33-29-25-21-23-26-31-36-45(35-30-14-11-3)85-66-60(91-67)52(75)50(73)41(5)81-66/h40-45,49-68,72-79H,9-39H2,1-8H3
InChIKey
PIPJWVLVHFNOQG-UHFFFAOYSA-N
Compound name
[6-[5-decanoyloxy-2-methyl-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]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1320.8169 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1321.8242 358.0
[M+Na]+ 1343.8061 355.5
[M-H]- 1319.8096 353.2
[M+NH4]+ 1338.8507 356.6
[M+K]+ 1359.7801 347.7
[M+H-H2O]+ 1303.8142 353.6
[M+HCOO]- 1365.8151 355.9
[M+CH3COO]- 1379.8308 356.9
[M+Na-2H]- 1341.7916 388.3
[M]+ 1320.8164 361.7
[M]- 1320.8174 361.7
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.