CID 21117049

Schembl426067

Structural Information

Molecular Formula
C20H30O7
SMILES
CC1(C(CCC1(C)C(=O)OC(=O)C2(CCC(C2(C)C)C(=O)O)C)C(=O)O)C
InChI
InChI=1S/C20H30O7/c1-17(2)11(13(21)22)7-9-19(17,5)15(25)27-16(26)20(6)10-8-12(14(23)24)18(20,3)4/h11-12H,7-10H2,1-6H3,(H,21,22)(H,23,24)
InChIKey
SQPKRNMETCYMNE-UHFFFAOYSA-N
Compound name
3-(3-carboxy-1,2,2-trimethylcyclopentanecarbonyl)oxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

384
Patents

382.19916 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.206436 179.2
[M+Na]+ 405.188378 185.2
[M-H]- 381.191884 183.2
[M+NH4]+ 400.232983 200.9
[M+K]+ 421.162318 184.5
[M+H-H2O]+ 365.196420 180.2
[M+HCOO]- 427.197361 192.4
[M+CH3COO]- 441.213011 214.1
[M+Na-2H]- 403.173826 176.6
[M]+ 382.19861142 181.3
[M]- 382.19970858 181.3
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

patents stripe