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
2
Annotation Hits

1
References

217
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 267.2
[M+Na]+ 817.39812 266.4
[M-H]- 793.40162 263.5
[M+NH4]+ 812.44272 265.9
[M+K]+ 833.37206 251.4
[M+H-H2O]+ 777.40616 251.7
[M+HCOO]- 839.40710 267.4
[M+CH3COO]- 853.42275 270.7
[M+Na-2H]- 815.38357 288.3
[M]+ 794.40835 273.0
[M]- 794.40945 273.0
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.