CID 161314

Crotepoxide

Structural Information

Molecular Formula
C18H18O8
SMILES
CC(=O)O[C@@H]1[C@@H]2[C@@H](O2)[C@@H]3[C@]([C@H]1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4
InChI
InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3/t12-,13-,14-,15+,16-,18+/m1/s1
InChIKey
ASAWUXMEXFAFMU-DBDULZNHSA-N
Compound name
[(1R,2R,4R,5S,6R,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

51
Patents

362.10016 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10744 187.6
[M+Na]+ 385.08938 194.7
[M-H]- 361.09288 196.5
[M+NH4]+ 380.13398 190.7
[M+K]+ 401.06332 196.4
[M+H-H2O]+ 345.09742 182.0
[M+HCOO]- 407.09836 199.0
[M+CH3COO]- 421.11401 221.3
[M+Na-2H]- 383.07483 189.7
[M]+ 362.09961 199.6
[M]- 362.10071 199.6
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