CID 171119076

4'-hydroxy-4,4'-diaponeurosporene-4-oic acid

Structural Information

Molecular Formula
C30H40O3
SMILES
C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O)\C)/CC/C=C(\C)/CO
InChI
InChI=1S/C30H40O3/c1-24(15-9-17-26(3)19-11-21-28(5)23-31)13-7-8-14-25(2)16-10-18-27(4)20-12-22-29(6)30(32)33/h7-10,12-18,20-22,31H,11,19,23H2,1-6H3,(H,32,33)/b8-7+,15-9+,16-10+,20-12+,24-13+,25-14+,26-17+,27-18+,28-21+,29-22+
InChIKey
DLMCYEPKRUIRPR-VGNCPUALSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E,22E)-24-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.29776 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.30504 207.6
[M+Na]+ 471.28698 220.6
[M-H]- 447.29048 207.4
[M+NH4]+ 466.33158 215.6
[M+K]+ 487.26092 218.2
[M+H-H2O]+ 431.29502 209.8
[M+HCOO]- 493.29596 208.5
[M+CH3COO]- 507.31161 229.7
[M+Na-2H]- 469.27243 201.5
[M]+ 448.29721 204.9
[M]- 448.29831 204.9
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.