CID 163107803

Refchem:917667

Structural Information

Molecular Formula
C46H70O16
SMILES
CCCC(=O)O[C@@H]\1C2C(/C=C/[C@H]3C/C(=C\C(=O)OC)/C[C@H](O3)C[C@]4(C([C@H](C[C@H](O4)C[C@H](CC(=O)O[C@H](CC(O2)C/C1=C\C(=O)OC)[C@@H](C)O)O)OC(=O)CC(C)C)(C)C)O)(C)C
InChI
InChI=1S/C46H70O16/c1-11-12-37(49)61-42-29(20-39(51)56-10)19-32-23-35(27(4)47)59-41(53)22-30(48)21-33-24-36(60-40(52)15-26(2)3)45(7,8)46(54,62-33)25-34-17-28(18-38(50)55-9)16-31(57-34)13-14-44(5,6)43(42)58-32/h13-14,18,20,26-27,30-36,42-43,47-48,54H,11-12,15-17,19,21-25H2,1-10H3/b14-13+,28-18+,29-20+/t27-,30-,31+,32?,33-,34+,35-,36+,42+,43?,46+/m1/s1
InChIKey
CDJHYBBVFPLOOT-PWGBHXBUSA-N
Compound name
[(1S,3S,5Z,7R,8E,12S,13E,17R,21R,23R,25S)-12-butanoyloxy-1,21-dihydroxy-17-[(1R)-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] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

878.4664 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.47368 284.6
[M+Na]+ 901.45562 283.1
[M-H]- 877.45912 282.6
[M+NH4]+ 896.50022 283.6
[M+K]+ 917.42956 267.5
[M+H-H2O]+ 861.46366 268.6
[M+HCOO]- 923.46460 284.7
[M+CH3COO]- 937.48025 287.6
[M+Na-2H]- 899.44107 307.3
[M]+ 878.46585 294.2
[M]- 878.46695 294.2
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.