CID 10341948

Artelinic acid

Structural Information

Molecular Formula
C23H30O7
SMILES
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C
InChI
InChI=1S/C23H30O7/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25)/t13-,14-,17+,18+,20+,21-,22-,23-/m1/s1
InChIKey
UVNHKOOJXSALHN-ILQPJIFQSA-N
Compound name
4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

38
References

546
Patents

418.19916 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.20644 191.1
[M+Na]+ 441.18838 197.6
[M-H]- 417.19188 197.7
[M+NH4]+ 436.23298 203.4
[M+K]+ 457.16232 196.9
[M+H-H2O]+ 401.19642 187.7
[M+HCOO]- 463.19736 192.3
[M+CH3COO]- 477.21301 197.7
[M+Na-2H]- 439.17383 197.5
[M]+ 418.19861 192.6
[M]- 418.19971 192.6
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.