CID 171120306

Gracilosulfate f

Structural Information

Molecular Formula
C28H46O8S
SMILES
C[C@H](C[C@H](C(=C)C(C)C)O)[C@H]1C[C@H]([C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)OS(=O)(=O)O)C)O)C)O
InChI
InChI=1S/C28H46O8S/c1-14(2)16(4)20(29)11-15(3)19-12-21(30)24-17-7-8-18-26(32)23(36-37(33,34)35)9-10-27(18,5)25(17)22(31)13-28(19,24)6/h8,14-15,17,19-26,29-32H,4,7,9-13H2,1-3,5-6H3,(H,33,34,35)/t15-,17+,19-,20-,21-,22+,23+,24-,25-,26-,27+,28-/m1/s1
InChIKey
PGCDDZDDLHMXLB-YFQPGMQCSA-N
Compound name
[(3S,4R,8S,9S,10R,11S,13R,14S,15R,17R)-4,11,15-trihydroxy-17-[(2R,4R)-4-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2913 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.29858 221.5
[M+Na]+ 565.28052 220.5
[M-H]- 541.28402 216.6
[M+NH4]+ 560.32512 231.9
[M+K]+ 581.25446 218.5
[M+H-H2O]+ 525.28856 221.0
[M+HCOO]- 587.28950 212.4
[M+CH3COO]- 601.30515 243.8
[M+Na-2H]- 563.26597 217.4
[M]+ 542.29075 220.1
[M]- 542.29185 220.1
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.