CID 6512596

Bryostatin 5

Structural Information

Molecular Formula
C44H66O17
SMILES
C[C@H]([C@H]1C[C@@H]2C/C(=C\C(=O)OC)/[C@@H]([C@@](O2)(C(/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)O1)O)OC(=O)CC(C)C)(C)C)O)(C)C)O)OC(=O)C)O
InChI
InChI=1S/C44H66O17/c1-24(2)13-38(50)59-35-22-32-19-29(47)20-39(51)58-34(25(3)45)21-31-17-28(18-37(49)55-10)40(56-26(4)46)44(53,61-31)41(5,6)12-11-30-14-27(16-36(48)54-9)15-33(57-30)23-43(52,60-32)42(35,7)8/h11-12,16,18,24-25,29-35,40,45,47,52-53H,13-15,17,19-23H2,1-10H3/b12-11+,27-16+,28-18+/t25-,29-,30+,31+,32-,33+,34-,35+,40+,43+,44-/m1/s1
InChIKey
JEHAMBABWZFXRB-AFTDOUJASA-N
Compound name
[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-1,11,21-trihydroxy-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

10
References

0
Patents

866.43 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.43728 275.3
[M+Na]+ 889.41922 273.9
[M-H]- 865.42272 273.7
[M+NH4]+ 884.46382 274.4
[M+K]+ 905.39316 257.8
[M+H-H2O]+ 849.42726 259.8
[M+HCOO]- 911.42820 275.7
[M+CH3COO]- 925.44385 278.8
[M+Na-2H]- 887.40467 298.4
[M]+ 866.42945 284.0
[M]- 866.43055 284.0
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.