CID 478843

Juniperexcelsis acid

Structural Information

Molecular Formula
C22H32O4
SMILES
CC(=O)O[C@@H]1CC[C@]2(C([C@@]1(C)C(=O)O)CCC(=C)C2CCC(=C)C=C)C
InChI
InChI=1S/C22H32O4/c1-7-14(2)8-10-17-15(3)9-11-18-21(17,5)13-12-19(26-16(4)23)22(18,6)20(24)25/h7,17-19H,1-3,8-13H2,4-6H3,(H,24,25)/t17?,18?,19-,21-,22-/m1/s1
InChIKey
RMGHMAQSHNALPO-QWOXVESHSA-N
Compound name
(1R,2R,4aR)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.23007 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 184.1
[M+Na]+ 383.21929 188.0
[M-H]- 359.22279 185.3
[M+NH4]+ 378.26389 201.1
[M+K]+ 399.19323 184.1
[M+H-H2O]+ 343.22733 180.0
[M+HCOO]- 405.22827 193.9
[M+CH3COO]- 419.24392 217.5
[M+Na-2H]- 381.20474 180.6
[M]+ 360.22952 181.2
[M]- 360.23062 181.2
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.