CID 6438451

Brasilinolide a

Structural Information

Molecular Formula
C57H98O24
SMILES
CCCCC(=O)OC1CC(OC(C1O)C)OC(C)C(C)C(C(C)C(C(C)C2C(C3C(O3)C(CCCC(CC(C[C@@H]4C[C@@H]([C@H]([C@](O4)(CC(C(CCC(CC(CC(C/C=C/C(=O)O2)O)O)O)C)O)O)O)O)O)OC(=O)CC(=O)O)O)C)O)O
InChI
InChI=1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66)/b17-11+/t28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40-,41?,42+,43?,44?,49?,50?,51?,52?,53?,54?,55?,56-,57-/m1/s1
InChIKey
MVSIZSYJQDRVAV-FSWGJMNFSA-N
Compound name
3-[[(1R,17E,30R,31R,32S)-14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

1166.6448 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.6521 307.6
[M+Na]+ 1189.6340 307.4
[M-H]- 1165.6375 309.5
[M+NH4]+ 1184.6786 307.4
[M+K]+ 1205.6080 294.4
[M+H-H2O]+ 1149.6421 284.6
[M+HCOO]- 1211.6430 307.6
[M+CH3COO]- 1225.6587 309.7
[M+Na-2H]- 1187.6195 337.2
[M]+ 1166.6443 314.9
[M]- 1166.6453 314.9
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

No patent data available for this compound.