CID 3011618

[(2r,3r,5r,10s,11r,12r,13r,17r)-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-2,11-dihydroxy-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

Structural Information

Molecular Formula
C32H52O8S
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CCC2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OS(=O)(=O)O)O)C)O)OC(=O)C)C
InChI
InChI=1S/C32H52O8S/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(40-41(36,37)38)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)39-20(5)33/h17,19,22-25,27-29,34-35H,3,10-16H2,1-2,4-9H3,(H,36,37,38)/t19-,22-,23?,24-,25+,27-,28+,29+,31+,32-/m1/s1
InChIKey
QJFKUMZUKRAOFV-GPWOUYFXSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-sulfooxy-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.3383 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.34558 231.9
[M+Na]+ 619.32752 232.1
[M-H]- 595.33102 229.3
[M+NH4]+ 614.37212 243.6
[M+K]+ 635.30146 230.6
[M+H-H2O]+ 579.33556 231.5
[M+HCOO]- 641.33650 224.5
[M+CH3COO]- 655.35215 258.1
[M+Na-2H]- 617.31297 228.5
[M]+ 596.33775 235.3
[M]- 596.33885 235.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.