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]+ 307.154006 164.7
[M+Na]+ 329.135948 169.7
[M-H]- 305.139454 170.5
[M+NH4]+ 324.180553 181.7
[M+K]+ 345.109888 172.8
[M+H-H2O]+ 289.143990 160.7
[M+HCOO]- 351.144931 182.4
[M+CH3COO]- 365.160581 207.6
[M+Na-2H]- 327.121396 162.2
[M]+ 306.14618142 165.5
[M]- 306.14727858 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.