CID 10533306

Bryostatin 17

Structural Information

Molecular Formula
C42H62O14
SMILES
C[C@H]([C@H]1C[C@@H]2C/C(=C/C(=O)OC)/C=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)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-/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1
InChIKey
QMDQQCXRPALIRV-WFWQRCFSSA-N
Compound name
[(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-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]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

298
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

literature stripe

Patent stripe

patents stripe