CID 6445117

Ilicicolin a

Structural Information

Molecular Formula
C23H31ClO3
SMILES
CC1=C(C(=C(C(=C1Cl)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C=O
InChI
InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
InChIKey
MHWOMRMBQGSTFS-JTCWOHKRSA-N
Compound name
5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

31
Patents

390.19617 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.20345 194.4
[M+Na]+ 413.18539 201.0
[M-H]- 389.18889 194.9
[M+NH4]+ 408.22999 206.6
[M+K]+ 429.15933 193.1
[M+H-H2O]+ 373.19343 189.4
[M+HCOO]- 435.19437 205.5
[M+CH3COO]- 449.21002 221.4
[M+Na-2H]- 411.17084 187.2
[M]+ 390.19562 199.3
[M]- 390.19672 199.3
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

patents stripe