CID 168265236

Aromaticane j

Structural Information

Molecular Formula
C20H32O4
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2C/C=C\3/CCOC3=O)(CO)O)(C)C
InChI
InChI=1S/C20H32O4/c1-18(2)9-4-10-19(3)15(18)7-11-20(23,13-21)16(19)6-5-14-8-12-24-17(14)22/h5,15-16,21,23H,4,6-13H2,1-3H3/b14-5-/t15-,16+,19-,20-/m0/s1
InChIKey
TZOFDMXFNZWCBL-LQVSPDTOSA-N
Compound name
(3Z)-3-[2-[(1R,2R,4aS,8aS)-2-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.23007 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 180.9
[M+Na]+ 359.21929 185.7
[M-H]- 335.22279 185.0
[M+NH4]+ 354.26389 200.7
[M+K]+ 375.19323 182.0
[M+H-H2O]+ 319.22733 176.6
[M+HCOO]- 381.22827 190.6
[M+CH3COO]- 395.24392 205.3
[M+Na-2H]- 357.20474 181.0
[M]+ 336.22952 175.8
[M]- 336.23062 175.8
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.