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]+ 417.263576 192.1
[M+Na]+ 439.245518 199.8
[M-H]- 415.249024 197.5
[M+NH4]+ 434.290123 200.4
[M+K]+ 455.219458 196.7
[M+H-H2O]+ 399.253560 188.6
[M+HCOO]- 461.254501 204.4
[M+CH3COO]- 475.270151 229.6
[M+Na-2H]- 437.230966 188.5
[M]+ 416.25575142 200.8
[M]- 416.25684858 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.