CID 171118795

16alpha,17alpha-epoxy-sinusta-5-en-3beta-ol-20beta-yl sulfate

Structural Information

Molecular Formula
C29H48O6S
SMILES
C[C@H](C[C@@](C)([C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OS(=O)(=O)O)[C@H](C)C(C)C
InChI
InChI=1S/C29H48O6S/c1-17(2)19(4)18(3)16-28(7,35-36(31,32)33)29-25(34-29)15-24-22-9-8-20-14-21(30)10-12-26(20,5)23(22)11-13-27(24,29)6/h8,17-19,21-25,30H,9-16H2,1-7H3,(H,31,32,33)/t18-,19-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
MBEVKYVYIQZRDZ-CRANKKPJSA-N
Compound name
[(2S,4R,5R)-2-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-4,5,6-trimethylheptan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.31714 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.32442 215.5
[M+Na]+ 547.30636 217.3
[M-H]- 523.30986 215.9
[M+NH4]+ 542.35096 225.3
[M+K]+ 563.28030 217.1
[M+H-H2O]+ 507.31440 214.8
[M+HCOO]- 569.31534 207.6
[M+CH3COO]- 583.33099 244.0
[M+Na-2H]- 545.29181 218.2
[M]+ 524.31659 221.2
[M]- 524.31769 221.2
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.