CID 6475570

17-dimethylaminolobohedleolide

Structural Information

Molecular Formula
C22H33NO4
SMILES
C/C/1=C\CC/C(=C/CC/C(=C/[C@H]2[C@@H](CC1)[C@@H](C(=O)O2)CN(C)C)/C)/C(=O)O
InChI
InChI=1S/C22H33NO4/c1-15-7-5-9-17(21(24)25)10-6-8-16(2)13-20-18(12-11-15)19(14-23(3)4)22(26)27-20/h7,10,13,18-20H,5-6,8-9,11-12,14H2,1-4H3,(H,24,25)/b15-7+,16-13+,17-10-/t18-,19-,20-/m0/s1
InChIKey
HRPBIJBOFQXOTL-JEJSWHNFSA-N
Compound name
(3R,3aS,6E,10Z,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,13,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.24097 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.24825 189.9
[M+Na]+ 398.23019 193.8
[M-H]- 374.23369 193.2
[M+NH4]+ 393.27479 200.6
[M+K]+ 414.20413 193.0
[M+H-H2O]+ 358.23823 187.5
[M+HCOO]- 420.23917 204.8
[M+CH3COO]- 434.25482 217.6
[M+Na-2H]- 396.21564 185.2
[M]+ 375.24042 186.7
[M]- 375.24152 186.7
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.