CID 145944457

16-hydroxy-ilicicolin a epoxide

Structural Information

Molecular Formula
C23H31ClO5
SMILES
CC1=C(C(=C(C(=C1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C[C@H]2C(O2)(C)C)O)O)C=O
InChI
InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18(26)11-19-23(4,5)29-19)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/b13-9+,14-8+/t18-,19-/m0/s1
InChIKey
DQMDYVQTDVZQLV-UZFWGDPLSA-N
Compound name
5-chloro-3-[(2E,6E,8S)-9-[(2S)-3,3-dimethyloxiran-2-yl]-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.186 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.19328 189.5
[M+Na]+ 445.17522 198.0
[M-H]- 421.17872 193.9
[M+NH4]+ 440.21982 196.0
[M+K]+ 461.14916 192.1
[M+H-H2O]+ 405.18326 185.7
[M+HCOO]- 467.18420 198.6
[M+CH3COO]- 481.19985 225.9
[M+Na-2H]- 443.16067 185.4
[M]+ 422.18545 199.2
[M]- 422.18655 199.2
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.