CID 16733716

Stoloniferone n

Structural Information

Molecular Formula
C28H46O4
SMILES
C[C@H](CC[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]4[C@]5([C@@]3(C(=O)C[C@@H](C5)O)C)O4)O)C
InChI
InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h15-22,24-25,29-30H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1
InChIKey
GLJKDOOTTFSYAH-NZBAGNKWSA-N
Compound name
(1S,2R,5R,7S,9R,11S,12S,15R,16R,18R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,18-dihydroxy-2,16-dimethyl-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

446.3396 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 207.5
[M+Na]+ 469.32882 211.3
[M-H]- 445.33232 210.3
[M+NH4]+ 464.37342 220.3
[M+K]+ 485.30276 208.1
[M+H-H2O]+ 429.33686 204.0
[M+HCOO]- 491.33780 205.6
[M+CH3COO]- 505.35345 236.5
[M+Na-2H]- 467.31427 202.6
[M]+ 446.33905 207.4
[M]- 446.34015 207.4
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.