CID 557474

7,8-dihydroxy calonectrin

Structural Information

Molecular Formula
C19H26O8
SMILES
CC1=CC2C(C(C1O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3
InChIKey
JSKXQQKSUOVSKS-UHFFFAOYSA-N
Compound name
(10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

382.16278 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.170056 183.0
[M+Na]+ 405.151998 191.7
[M-H]- 381.155504 188.5
[M+NH4]+ 400.196603 196.5
[M+K]+ 421.125938 192.5
[M+H-H2O]+ 365.160040 181.1
[M+HCOO]- 427.160981 189.8
[M+CH3COO]- 441.176631 217.5
[M+Na-2H]- 403.137446 186.7
[M]+ 382.16223142 192.0
[M]- 382.16332858 192.0
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.