CID 171117860

Saiyacenol b

Structural Information

Molecular Formula
C30H51BrO6
SMILES
C[C@]12CC[C@@H](O[C@@H]1CC[C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@H](O4)C(C)(C)O)C)C)[C@@]5(CC[C@H](C(O5)(C)C)Br)C
InChI
InChI=1S/C30H51BrO6/c1-25(2,32)20-12-16-29(7,34-20)24-14-18-28(6,36-24)23-10-9-21-27(5,35-23)17-13-22(33-21)30(8)15-11-19(31)26(3,4)37-30/h19-24,32H,9-18H2,1-8H3/t19-,20+,21-,22-,23-,24-,27+,28+,29+,30+/m1/s1
InChIKey
HDXGHOIIDFPNSF-WJMDIBATSA-N
Compound name
2-[(2S,5S)-5-[(2R,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.2869 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.29418 227.1
[M+Na]+ 609.27612 231.9
[M-H]- 585.27962 240.7
[M+NH4]+ 604.32072 240.7
[M+K]+ 625.25006 228.8
[M+H-H2O]+ 569.28416 231.3
[M+HCOO]- 631.28510 225.1
[M+CH3COO]- 645.30075 247.0
[M+Na-2H]- 607.26157 226.5
[M]+ 586.28635 243.2
[M]- 586.28745 243.2
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.