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]+ 320.29478 182.0
[M+Na]+ 342.27672 183.6
[M-H]- 318.28022 184.5
[M+NH4]+ 337.32132 200.2
[M+K]+ 358.25066 179.3
[M+H-H2O]+ 302.28476 175.1
[M+HCOO]- 364.28570 191.9
[M+CH3COO]- 378.30135 215.7
[M+Na-2H]- 340.26217 180.4
[M]+ 319.28695 174.3
[M]- 319.28805 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.