CID 162679353

Sycosterol a

Structural Information

Molecular Formula
C27H48O9S
SMILES
C[C@H](CCCC(C)COS(=O)(=O)O)[C@H]1[C@@H]([C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2([C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)O)O
InChI
InChI=1S/C27H48O9S/c1-15(14-36-37(33,34)35)6-5-7-16(2)21-22(30)23(31)24-26(21,4)11-9-19-25(3)10-8-18(28)12-17(25)13-20(29)27(19,24)32/h15-24,28-32H,5-14H2,1-4H3,(H,33,34,35)/t15?,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1
InChIKey
WGOMYZSXZKFCQS-SKIKMFFJSA-N
Compound name
[(6R)-2-methyl-6-[(3R,5R,7R,8S,9R,10S,13R,14S,15S,16S,17R)-3,7,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.3019 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30918 222.2
[M+Na]+ 571.29112 221.6
[M-H]- 547.29462 215.6
[M+NH4]+ 566.33572 233.7
[M+K]+ 587.26506 219.3
[M+H-H2O]+ 531.29916 222.2
[M+HCOO]- 593.30010 212.5
[M+CH3COO]- 607.31575 240.3
[M+Na-2H]- 569.27657 221.9
[M]+ 548.30135 221.6
[M]- 548.30245 221.6
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.