CID 24865374

Stoloniferone r

Structural Information

Molecular Formula
C30H48O6
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)C[C@@H](C4)O)C)O)O)OC(=O)C)C
InChI
InChI=1S/C30H48O6/c1-16(2)17(3)8-9-18(4)22-10-11-23-21-13-26(34)30(35)14-20(32)12-25(33)29(30,7)27(21)24(36-19(5)31)15-28(22,23)6/h8-9,16-18,20-24,26-27,32,34-35H,10-15H2,1-7H3/b9-8+/t17-,18+,20-,21-,22+,23-,24+,26+,27+,28+,29+,30-/m0/s1
InChIKey
GHYBAFNICZBONQ-XEJDFZDXSA-N
Compound name
[(3R,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,6-trihydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.3451 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.35238 222.9
[M+Na]+ 527.33432 224.2
[M-H]- 503.33782 221.5
[M+NH4]+ 522.37892 238.3
[M+K]+ 543.30826 220.1
[M+H-H2O]+ 487.34236 220.3
[M+HCOO]- 549.34330 220.7
[M+CH3COO]- 563.35895 243.4
[M+Na-2H]- 525.31977 214.6
[M]+ 504.34455 218.3
[M]- 504.34565 218.3
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.