CID 6473740

Bryostatin 13

Structural Information

Molecular Formula
C41H62O15
SMILES
CCCC(=O)O[C@H]1C[C@H]2C[C@H](CC(=O)O[C@H](C[C@@H]3C/C(=C\C(=O)OC)/C[C@@](O3)(C(/C=C/[C@H]4C/C(=C\C(=O)OC)/C[C@H](O4)C[C@@](C1(C)C)(O2)O)(C)C)O)[C@H](C)O)O
InChI
InChI=1S/C41H62O15/c1-9-10-34(44)54-33-21-30-18-27(43)19-37(47)53-32(24(2)42)20-29-15-26(17-36(46)51-8)22-40(48,55-29)38(3,4)12-11-28-13-25(16-35(45)50-7)14-31(52-28)23-41(49,56-30)39(33,5)6/h11-12,16-17,24,27-33,42-43,48-49H,9-10,13-15,18-23H2,1-8H3/b12-11+,25-16+,26-17+/t24-,27+,28-,29-,30+,31-,32+,33-,40+,41-/m0/s1
InChIKey
UYHQBUSZLQOCRF-OYLGSXELSA-N
Compound name
[(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-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] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

335
Patents

794.4089 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.41618 266.6
[M+Na]+ 817.39812 264.6
[M+NH4]+ 812.44272 265.5
[M+K]+ 833.37206 270.9
[M-H]- 793.40162 259.5
[M+Na-2H]- 815.38357 283.1
[M]+ 794.40835 264.0
[M]- 794.40945 264.0
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