CID 5479475

Chembl1207912

Structural Information

Molecular Formula
C27H48O10S2
SMILES
CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H]([C@H]4O)OS(=O)(=O)O)C)O)C
InChI
InChI=1S/C27H48O10S2/c1-16(2)6-5-7-17(15-36-38(30,31)32)19-10-11-20-18-8-9-21-25(29)23(37-39(33,34)35)12-13-26(21,3)24(18)22(28)14-27(19,20)4/h16-25,28-29H,5-15H2,1-4H3,(H,30,31,32)(H,33,34,35)/t17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27+/m0/s1
InChIKey
LJWULEVZMGYCEI-HJBWBOOXSA-N
Compound name
[(3R,4S,5S,8S,9S,10S,11S,13S,14S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

596.26886 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.27614 225.6
[M+Na]+ 619.25808 222.5
[M-H]- 595.26158 219.5
[M+NH4]+ 614.30268 233.7
[M+K]+ 635.23202 221.4
[M+H-H2O]+ 579.26612 225.6
[M+HCOO]- 641.26706 213.4
[M+CH3COO]- 655.28271 247.7
[M+Na-2H]- 617.24353 229.8
[M]+ 596.26831 228.5
[M]- 596.26941 228.5
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.