CID 126961042

Castasterone 22-o-sulfate

Structural Information

Molecular Formula
C28H48O8S
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)OS(=O)(=O)O
InChI
InChI=1S/C28H48O8S/c1-14(2)15(3)25(32)26(36-37(33,34)35)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-32H,7-13H2,1-6H3,(H,33,34,35)/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1
InChIKey
JMSXZQCXTAJBSO-YLNAYWRASA-N
Compound name
[(2S,3R,4R,5S)-2-[(2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-5,6-dimethylheptan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

544.307 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.31428 221.4
[M+Na]+ 567.29622 218.8
[M-H]- 543.29972 217.0
[M+NH4]+ 562.34082 231.9
[M+K]+ 583.27016 218.1
[M+H-H2O]+ 527.30426 220.9
[M+HCOO]- 589.30520 211.4
[M+CH3COO]- 603.32085 245.6
[M+Na-2H]- 565.28167 216.4
[M]+ 544.30645 219.3
[M]- 544.30755 219.3
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.