CID 329293

Nsc311040

Structural Information

Molecular Formula
C23H34O4
SMILES
CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2(C)C)C
InChI
InChI=1S/C23H34O4/c1-14-9-11-23(5)18(8-7-10-21(23,2)3)22(14,4)13-15-19(25)16(24)12-17(27-6)20(15)26/h12,14,18,25H,7-11,13H2,1-6H3
InChIKey
ZMWPUCGPHZVIMQ-UHFFFAOYSA-N
Compound name
3-[(1,2,4a,5,5-pentamethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.2457 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.252976 186.1
[M+Na]+ 397.234918 193.5
[M-H]- 373.238424 191.8
[M+NH4]+ 392.279523 205.3
[M+K]+ 413.208858 189.9
[M+H-H2O]+ 357.242960 180.3
[M+HCOO]- 419.243901 197.9
[M+CH3COO]- 433.259551 220.6
[M+Na-2H]- 395.220366 186.1
[M]+ 374.24515142 185.2
[M]- 374.24624858 185.2
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.