CID 85125594

Simonin iii

Structural Information

Molecular Formula
C63H110O24
SMILES
CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)C(C)CC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)C)O)O)CCCCC)C)C)C
InChI
InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3
InChIKey
GHVUZHWERYBEGZ-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-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

1250.7386 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.7459 350.2
[M+Na]+ 1273.7278 347.4
[M-H]- 1249.7313 346.1
[M+NH4]+ 1268.7724 349.0
[M+K]+ 1289.7018 340.0
[M+H-H2O]+ 1233.7359 345.7
[M+HCOO]- 1295.7368 348.4
[M+CH3COO]- 1309.7525 349.6
[M+Na-2H]- 1271.7133 380.5
[M]+ 1250.7381 355.3
[M]- 1250.7391 355.3
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.