CID 6442211

173107-74-9

Structural Information

Molecular Formula
C42H64O15
SMILES
CC(C1CC2C/C(=C/C(=O)OC)/CC(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)O
InChI
InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17-
InChIKey
AVJAOOKIOFJJOC-UQQHVPPOSA-N
Compound name
[(5Z,8E,13Z)-1,11,21-trihydroxy-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]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.4245 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.43178 268.4
[M+Na]+ 831.41372 268.2
[M-H]- 807.41722 265.5
[M+NH4]+ 826.45832 267.4
[M+K]+ 847.38766 252.1
[M+H-H2O]+ 791.42176 252.6
[M+HCOO]- 853.42270 268.8
[M+CH3COO]- 867.43835 272.1
[M+Na-2H]- 829.39917 289.6
[M]+ 808.42395 274.7
[M]- 808.42505 274.7
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.