CID 10447866

Dimethyl (3ar,7r,8as)-7-isopropyl-6-oxo-3a,7,8,8a-tetrahydro-3h-azulene-1,4-dicarboxylate

Structural Information

Molecular Formula
C17H22O5
SMILES
CC(C)[C@H]1C[C@H]2[C@@H](CC=C2C(=O)OC)C(=CC1=O)C(=O)OC
InChI
InChI=1S/C17H22O5/c1-9(2)12-7-13-10(5-6-11(13)16(19)21-3)14(8-15(12)18)17(20)22-4/h6,8-10,12-13H,5,7H2,1-4H3/t10-,12-,13+/m1/s1
InChIKey
YEXAUOOBSOCFCB-RTXFEEFZSA-N
Compound name
dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.14673 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15401 164.7
[M+Na]+ 329.13595 169.7
[M-H]- 305.13945 170.5
[M+NH4]+ 324.18055 181.7
[M+K]+ 345.10989 172.8
[M+H-H2O]+ 289.14399 160.7
[M+HCOO]- 351.14493 182.4
[M+CH3COO]- 365.16058 207.6
[M+Na-2H]- 327.12140 162.2
[M]+ 306.14618 165.5
[M]- 306.14728 165.5
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.