CID 171121367

Welwitschianic acid

Structural Information

Molecular Formula
C21H32O5
SMILES
C[C@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC(=O)[C@@H]1CC(=O)OC)(CCC[C@]3(C)C(=O)O)C
InChI
InChI=1S/C21H32O5/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(24)25)15(13)11-16(22)14(12)10-18(23)26-4/h12-15,17H,5-11H2,1-4H3,(H,24,25)/t12-,13-,14+,15-,17+,20+,21-/m0/s1
InChIKey
FHWUOEIJRSLHQQ-CEUQDAQDSA-N
Compound name
(1S,4aR,4bS,7R,8S,8aS,10aR)-7-(2-methoxy-2-oxoethyl)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.22498 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23226 185.4
[M+Na]+ 387.21420 189.3
[M-H]- 363.21770 187.3
[M+NH4]+ 382.25880 203.2
[M+K]+ 403.18814 186.6
[M+H-H2O]+ 347.22224 180.2
[M+HCOO]- 409.22318 192.8
[M+CH3COO]- 423.23883 217.4
[M+Na-2H]- 385.19965 183.8
[M]+ 364.22443 181.7
[M]- 364.22553 181.7
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

No patent data available for this compound.