CID 578549

Emmolic acid

Structural Information

Molecular Formula
C30H46O5
SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O
InChI
InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)
InChIKey
WLCHQSHZHFLMJH-UHFFFAOYSA-N
Compound name
16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

31
Patents

486.33453 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.34181 219.1
[M+Na]+ 509.32375 223.6
[M-H]- 485.32725 219.1
[M+NH4]+ 504.36835 241.4
[M+K]+ 525.29769 216.7
[M+H-H2O]+ 469.33179 216.9
[M+HCOO]- 531.33273 216.5
[M+CH3COO]- 545.34838 239.0
[M+Na-2H]- 507.30920 213.0
[M]+ 486.33398 213.1
[M]- 486.33508 213.1
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.