CID 16733712

Stoloniferone j

Structural Information

Molecular Formula
C29H46O4
SMILES
C[C@@H]([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=CC4)C)O)O)O)C)[C@H]5C[C@@H]5[C@H](C)C(C)C
InChI
InChI=1S/C29H46O4/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25(32)29(33)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30,32-33H,9-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29+/m1/s1
InChIKey
JYZSWLOOMLRWOG-QJOASFLFSA-N
Compound name
(5R,6R,8S,9S,10R,11R,13R,14S,17R)-5,6,11-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.3396 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.34688 208.3
[M+Na]+ 481.32882 212.4
[M-H]- 457.33232 211.3
[M+NH4]+ 476.37342 220.8
[M+K]+ 497.30276 207.8
[M+H-H2O]+ 441.33686 205.8
[M+HCOO]- 503.33780 207.5
[M+CH3COO]- 517.35345 236.6
[M+Na-2H]- 479.31427 201.8
[M]+ 458.33905 205.9
[M]- 458.34015 205.9
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.