CID 10101973

Bryostatin 7

Structural Information

Molecular Formula
C41H60O17
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)C)(C)C)O)(C)C)O)OC(=O)C)O
InChI
InChI=1S/C41H60O17/c1-22(42)32-19-29-15-26(16-35(47)52-9)37(54-24(3)44)41(50,58-29)38(4,5)11-10-28-12-25(14-34(46)51-8)13-31(55-28)21-40(49)39(6,7)33(53-23(2)43)20-30(57-40)17-27(45)18-36(48)56-32/h10-11,14,16,22,27-33,37,42,45,49-50H,12-13,15,17-21H2,1-9H3/b11-10+,25-14+,26-16+/t22-,27-,28+,29+,30-,31+,32-,33+,37+,40+,41-/m1/s1
InChIKey
FCYKUTUWVZTVAK-LCPCCJDFSA-N
Compound name
methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12,25-diacetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(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-5-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

335
Patents

824.38306 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.39034 267.9
[M+Na]+ 847.37228 266.6
[M-H]- 823.37578 265.3
[M+NH4]+ 842.41688 266.8
[M+K]+ 863.34622 251.0
[M+H-H2O]+ 807.38032 252.8
[M+HCOO]- 869.38126 268.2
[M+CH3COO]- 883.39691 271.5
[M+Na-2H]- 845.35773 289.8
[M]+ 824.38251 274.5
[M]- 824.38361 274.5
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