CID 23724634

4,4'-diaponeurosporenic acid

Structural Information

Molecular Formula
C30H40O2
SMILES
CC(=CCC/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)/C)C
InChI
InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+
InChIKey
NXJSQJIGCCIMAE-ORIYTCASSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-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
3
Annotation Hits

3
References

57
Patents

432.30283 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.31011 207.0
[M+Na]+ 455.29205 221.5
[M-H]- 431.29555 206.6
[M+NH4]+ 450.33665 216.5
[M+K]+ 471.26599 219.1
[M+H-H2O]+ 415.30009 208.4
[M+HCOO]- 477.30103 209.5
[M+CH3COO]- 491.31668 230.0
[M+Na-2H]- 453.27750 201.0
[M]+ 432.30228 205.7
[M]- 432.30338 205.7
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.