CID 169502119

Hydroxymelitracen 1

Structural Information

Molecular Formula
C21H37NO
SMILES
CC1(C2CCCCC2/C(=C/CCN(C)C)/C3C1C(CCC3)O)C
InChI
InChI=1S/C21H37NO/c1-21(2)18-12-6-5-9-16(18)15(11-8-14-22(3)4)17-10-7-13-19(23)20(17)21/h11,16-20,23H,5-10,12-14H2,1-4H3/b15-11-
InChIKey
LTDRFGWRQMYVNG-PTNGSMBKSA-N
Compound name
(10Z)-10-[3-(dimethylamino)propylidene]-9,9-dimethyl-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracen-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

319.2875 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.294776 182.0
[M+Na]+ 342.276718 183.6
[M-H]- 318.280224 184.5
[M+NH4]+ 337.321323 200.2
[M+K]+ 358.250658 179.3
[M+H-H2O]+ 302.284760 175.1
[M+HCOO]- 364.285701 191.9
[M+CH3COO]- 378.301351 215.7
[M+Na-2H]- 340.262166 180.4
[M]+ 319.28695142 174.3
[M]- 319.28804858 174.3
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.