CID 6540543

[(3r,4r,5r,10r,13s,17r)-4,5-dihydroxy-10,13-dimethyl-17-[(1r)-5-methyl-1-(sulfooxymethyl)hex-5-enyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Structural Information

Molecular Formula
C27H46O10S2
SMILES
CC(=C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@]4([C@@]3(CC[C@H]([C@H]4O)OS(=O)(=O)O)C)O)C
InChI
InChI=1S/C27H46O10S2/c1-17(2)6-5-7-18(16-36-38(30,31)32)20-8-9-21-19-10-15-27(29)24(28)23(37-39(33,34)35)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-29H,1,5-16H2,2-4H3,(H,30,31,32)(H,33,34,35)/t18-,19?,20+,21?,22?,23+,24+,25+,26+,27-/m0/s1
InChIKey
LGLMCLWYOFQJLP-XWVVOTTKSA-N
Compound name
[(3R,4R,5R,10R,13S,17R)-4,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyhept-6-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.25323 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.26051 225.1
[M+Na]+ 617.24245 222.6
[M-H]- 593.24595 218.6
[M+NH4]+ 612.28705 234.8
[M+K]+ 633.21639 221.1
[M+H-H2O]+ 577.25049 225.7
[M+HCOO]- 639.25143 213.0
[M+CH3COO]- 653.26708 245.3
[M+Na-2H]- 615.22790 231.8
[M]+ 594.25268 227.6
[M]- 594.25378 227.6
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.