CID 42608238

(-)-stolondiol

Structural Information

Molecular Formula
C20H32O4
SMILES
C[C@@]12CC[C@H]([C@]13[C@H](O3)C[C@@]4([C@H](O4)CCC(=C)CC2)CO)C(C)(C)O
InChI
InChI=1S/C20H32O4/c1-13-5-6-15-19(12-21,23-15)11-16-20(24-16)14(17(2,3)22)8-10-18(20,4)9-7-13/h14-16,21-22H,1,5-12H2,2-4H3/t14-,15+,16+,18+,19-,20-/m0/s1
InChIKey
AIGZUIVVXKXMDB-JADWYGHVSA-N
Compound name
2-[(1R,3R,5S,7R,13S,16S)-5-(hydroxymethyl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-16-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 173.5
[M+Na]+ 359.21929 178.8
[M-H]- 335.22279 176.4
[M+NH4]+ 354.26389 180.0
[M+K]+ 375.19323 182.8
[M+H-H2O]+ 319.22733 176.2
[M+HCOO]- 381.22827 176.7
[M+CH3COO]- 395.24392 211.6
[M+Na-2H]- 357.20474 176.8
[M]+ 336.22952 176.5
[M]- 336.23062 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.