CID 16733715

Stoloniferone m

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]4[C@]5([C@@]3(C(=O)C[C@@H](C5)O)C)O4)O)C)[C@H]6C[C@@H]6[C@H](C)C(C)C
InChI
InChI=1S/C29H46O4/c1-14(2)15(3)18-10-19(18)16(4)21-7-8-22-20-11-25-29(33-25)12-17(30)9-24(32)28(29,6)26(20)23(31)13-27(21,22)5/h14-23,25-26,30-31H,7-13H2,1-6H3/t15-,16-,17+,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29-/m1/s1
InChIKey
NHJWQKUVNWORED-UVOAWXSQSA-N
Compound name
(1S,2R,5R,7S,9R,11S,12S,15R,16R,18R)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.3396 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.34688 202.7
[M+Na]+ 481.32882 205.5
[M-H]- 457.33232 207.7
[M+NH4]+ 476.37342 208.6
[M+K]+ 497.30276 204.9
[M+H-H2O]+ 441.33686 200.9
[M+HCOO]- 503.33780 198.7
[M+CH3COO]- 517.35345 206.4
[M+Na-2H]- 479.31427 196.6
[M]+ 458.33905 204.4
[M]- 458.34015 204.4
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.