CID 171119395

Brahucin b

Structural Information

Molecular Formula
C30H48O6
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]45[C@]2(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)([C@@H](C[C@@H](C3(CO)CO)O)O)C
InChI
InChI=1S/C30H48O6/c1-24(2)10-12-28-13-11-26(4)25(3)8-6-19-27(5,21(33)14-22(34)29(19,16-31)17-32)18(25)7-9-30(26,20(28)15-24)36-23(28)35/h18-22,31-34H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,25+,26-,27+,28-,30-/m0/s1
InChIKey
UXIGWKBPPYIROL-GZRNYYDCSA-N
Compound name
(1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-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

504.3451 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.35238 218.4
[M+Na]+ 527.33432 224.0
[M-H]- 503.33782 219.2
[M+NH4]+ 522.37892 239.9
[M+K]+ 543.30826 218.8
[M+H-H2O]+ 487.34236 210.1
[M+HCOO]- 549.34330 212.1
[M+CH3COO]- 563.35895 222.3
[M+Na-2H]- 525.31977 219.2
[M]+ 504.34455 213.0
[M]- 504.34565 213.0
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.