CID 514135

[(3s,5s,6s)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

Structural Information

Molecular Formula
C21H34O10S2
SMILES
CC12CC[C@@H](C[C@@H]1[C@H](CC3C2CCC4(C3CCC4C(=O)CO)C)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C21H34O10S2/c1-20-8-6-15-13(14(20)3-4-16(20)18(23)11-22)10-19(31-33(27,28)29)17-9-12(30-32(24,25)26)5-7-21(15,17)2/h12-17,19,22H,3-11H2,1-2H3,(H,24,25,26)(H,27,28,29)/t12-,13?,14?,15?,16?,17+,19-,20?,21?/m0/s1
InChIKey
ASZFMOOVDXQXOA-SZOMJPFOSA-N
Compound name
[(3S,5S,6S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.15933 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.16661 206.2
[M+Na]+ 533.14855 206.5
[M-H]- 509.15205 202.8
[M+NH4]+ 528.19315 218.4
[M+K]+ 549.12249 205.2
[M+H-H2O]+ 493.15659 205.8
[M+HCOO]- 555.15753 198.8
[M+CH3COO]- 569.17318 230.1
[M+Na-2H]- 531.13400 213.4
[M]+ 510.15878 208.4
[M]- 510.15988 208.4
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.