CID 21674176

Stoloniferone b

Structural Information

Molecular Formula
C28H42O3
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]4[C@]5([C@@]3(C(=O)C=CC5)C)O4)O)C
InChI
InChI=1S/C28H42O3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24-28(31-24)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-10,16-22,24-25,29H,11-15H2,1-6H3/b10-9+/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1
InChIKey
YSRHZXLRKUQZHV-BLGPIUHFSA-N
Compound name
(1S,2R,7S,9R,11S,12S,15R,16R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3134 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.32068 204.3
[M+Na]+ 449.30262 209.2
[M-H]- 425.30612 208.8
[M+NH4]+ 444.34722 218.5
[M+K]+ 465.27656 205.4
[M+H-H2O]+ 409.31066 199.7
[M+HCOO]- 471.31160 205.6
[M+CH3COO]- 485.32725 233.5
[M+Na-2H]- 447.28807 200.4
[M]+ 426.31285 204.4
[M]- 426.31395 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.