CID 65420

Diprogulic acid

Structural Information

Molecular Formula
C12H18O7
SMILES
CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)C(=O)O)C
InChI
InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7+,8-,12+/m0/s1
InChIKey
FWCBATIDXGJRMF-FLNNQWSLSA-N
Compound name
(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

9
References

8080
Patents

274.10526 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.11254 152.8
[M+Na]+ 297.09448 161.5
[M-H]- 273.09798 159.8
[M+NH4]+ 292.13908 172.9
[M+K]+ 313.06842 165.7
[M+H-H2O]+ 257.10252 153.0
[M+HCOO]- 319.10346 163.9
[M+CH3COO]- 333.11911 195.3
[M+Na-2H]- 295.07993 160.9
[M]+ 274.10471 158.4
[M]- 274.10581 158.4
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