CID 9962496

Bryostatin 10

Structural Information

Molecular Formula
C42H64O15
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)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+/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1
InChIKey
AVJAOOKIOFJJOC-VADSYKNVSA-N
Compound name
[(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-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] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

374
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

literature stripe

Patent stripe

patents stripe