CID 155818798

Chebi:167682

Structural Information

Molecular Formula
C25H36O5
SMILES
CC1=C(C(=C([C@@](C1=O)(C)C/C=C(\C)/CC/C=C(\C)/CC[C@H]2C(O2)(C)C)C)C(=O)O)O
InChI
InChI=1S/C25H36O5/c1-15(11-12-19-24(5,6)30-19)9-8-10-16(2)13-14-25(7)18(4)20(23(28)29)21(26)17(3)22(25)27/h9,13,19,26H,8,10-12,14H2,1-7H3,(H,28,29)/b15-9+,16-13+/t19-,25+/m0/s1
InChIKey
UAGATZVLKBZLFU-RKWYXZQCSA-N
Compound name
(3R)-3-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.2563 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.26358 192.1
[M+Na]+ 439.24552 199.8
[M-H]- 415.24902 197.5
[M+NH4]+ 434.29012 200.4
[M+K]+ 455.21946 196.7
[M+H-H2O]+ 399.25356 188.6
[M+HCOO]- 461.25450 204.4
[M+CH3COO]- 475.27015 229.6
[M+Na-2H]- 437.23097 188.5
[M]+ 416.25575 200.8
[M]- 416.25685 200.8
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.