CID 171119394

Brahucin a

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@]12CC[C@H]3[C@]([C@H](C[C@H]([C@@]3([C@H]1CC[C@@]45[C@]2(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)O)O)(C)CO
InChI
InChI=1S/C30H48O5/c1-24(2)11-13-29-14-12-27(5)26(4)9-7-18-25(3,17-31)21(32)15-22(33)28(18,6)19(26)8-10-30(27,20(29)16-24)35-23(29)34/h18-22,31-33H,7-17H2,1-6H3/t18-,19-,20+,21-,22+,25-,26+,27-,28-,29-,30-/m0/s1
InChIKey
GMPBUYZATSDFNB-OLGXOQSLSA-N
Compound name
(1S,4S,5R,8R,9R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.3502 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 213.8
[M+Na]+ 511.33942 219.9
[M-H]- 487.34292 215.9
[M+NH4]+ 506.38402 236.6
[M+K]+ 527.31336 214.4
[M+H-H2O]+ 471.34746 204.7
[M+HCOO]- 533.34840 208.8
[M+CH3COO]- 547.36405 218.5
[M+Na-2H]- 509.32487 214.1
[M]+ 488.34965 208.1
[M]- 488.35075 208.1
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.