CID 6440915

Bryostatin 1, 35-demethoxy-22,35-epoxy-, (20r)-

Structural Information

Molecular Formula
C46H64O17
SMILES
CCC/C=C/C=C/C(=O)O[C@@H]1C2=CC(=O)O[C@@H]2[C@H]3CC(OC(=O)C[C@@H](C[C@@H]4C[C@@H](C([C@@](O4)(C[C@@H]5C/C(=C/C(=O)OC)/C[C@@H](O5)/C=C\C([C@@]1(O3)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O
InChI
InChI=1S/C46H64O17/c1-9-10-11-12-13-14-37(50)61-42-33-23-40(53)60-41(33)35-24-34(26(2)47)59-39(52)21-29(49)20-31-22-36(57-27(3)48)44(6,7)45(54,62-31)25-32-18-28(19-38(51)56-8)17-30(58-32)15-16-43(4,5)46(42,55)63-35/h11-16,19,23,26,29-32,34-36,41-42,47,49,54-55H,9-10,17-18,20-22,24-25H2,1-8H3/b12-11+,14-13+,16-15-,28-19+/t26-,29-,30+,31-,32+,34?,35-,36+,41+,42-,45+,46-/m1/s1
InChIKey
BSNHYLUEHJOXFN-OSZDPWTPSA-N
Compound name
[(1S,3Z,5R,7Z,9S,11S,13S,15R,17R,23R,24S,29R)-13-acetyloxy-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

888.41437 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.42165 273.8
[M+Na]+ 911.40359 272.5
[M-H]- 887.40709 272.0
[M+NH4]+ 906.44819 273.2
[M+K]+ 927.37753 262.3
[M+H-H2O]+ 871.41163 261.4
[M+HCOO]- 933.41257 274.4
[M+CH3COO]- 947.42822 277.5
[M+Na-2H]- 909.38904 292.9
[M]+ 888.41382 280.4
[M]- 888.41492 280.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.