CID 6442210

173075-49-5

Structural Information

Molecular Formula
C42H62O14
SMILES
CC(C1CC2C/C(=C/C(=O)OC)/C=C(O2)C(/C=C/C3C/C(=C\C(=O)OC)/CC(O3)CC4(C(C(CC(O4)CC(CC(=O)O1)O)OC(=O)C(C)(C)C)(C)C)O)(C)C)O
InChI
InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18-
InChIKey
QMDQQCXRPALIRV-PFYTZYEYSA-N
Compound name
[(5Z,8E,13Z)-1,21-dihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

295
Patents

790.41394 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.42122 271.1
[M+Na]+ 813.40316 271.4
[M-H]- 789.40666 268.3
[M+NH4]+ 808.44776 270.4
[M+K]+ 829.37710 255.6
[M+H-H2O]+ 773.41120 254.9
[M+HCOO]- 835.41214 271.8
[M+CH3COO]- 849.42779 275.0
[M+Na-2H]- 811.38861 291.8
[M]+ 790.41339 279.6
[M]- 790.41449 279.6
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.