CID 73657054

Annoglabasin b

Structural Information

Molecular Formula
C22H34O4
SMILES
CC(=O)OCC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C(=O)O)C)C
InChI
InChI=1S/C22H34O4/c1-14(23)26-13-20(2)8-4-9-21(3)17(20)7-10-22-11-15(5-6-18(21)22)16(12-22)19(24)25/h15-18H,4-13H2,1-3H3,(H,24,25)
InChIKey
ZKXLEDOCSSUHKY-UHFFFAOYSA-N
Compound name
5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 191.3
[M+Na]+ 385.23492 194.1
[M-H]- 361.23842 192.5
[M+NH4]+ 380.27952 213.4
[M+K]+ 401.20886 189.8
[M+H-H2O]+ 345.24296 185.7
[M+HCOO]- 407.24390 196.8
[M+CH3COO]- 421.25955 215.1
[M+Na-2H]- 383.22037 190.3
[M]+ 362.24515 186.3
[M]- 362.24625 186.3
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

No patent data available for this compound.