CID 11383005

Dtxsid60887531

Structural Information

Molecular Formula
C22H38O4
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C)C(C)C
InChI
InChI=1S/C22H38O4/c1-13(2)17-9-7-15(5)11-19(17)25-21(23)22(24)26-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-/m1/s1
InChIKey
ZQJMKLXHLODZMT-XRNRSJMDSA-N
Compound name
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

366.277 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.284276 191.7
[M+Na]+ 389.266218 192.0
[M-H]- 365.269724 196.1
[M+NH4]+ 384.310823 204.1
[M+K]+ 405.240158 191.0
[M+H-H2O]+ 349.274260 184.6
[M+HCOO]- 411.275201 201.9
[M+CH3COO]- 425.290851 221.2
[M+Na-2H]- 387.251666 182.7
[M]+ 366.27645142 188.4
[M]- 366.27754858 188.4
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

patents stripe