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]+ 363.252976 191.3
[M+Na]+ 385.234918 194.1
[M-H]- 361.238424 192.5
[M+NH4]+ 380.279523 213.4
[M+K]+ 401.208858 189.8
[M+H-H2O]+ 345.242960 185.7
[M+HCOO]- 407.243901 196.8
[M+CH3COO]- 421.259551 215.1
[M+Na-2H]- 383.220366 190.3
[M]+ 362.24515142 186.3
[M]- 362.24624858 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.