CID 146672905

Chebi:155890

Structural Information

Molecular Formula
C27H33NO4
SMILES
C/C=C\C=C\C[C@@H](C)CC/C=C(\C)/C=C/C(=C\1/C(=O)[C@@H](NC1=O)CC2=CC=C(C=C2)O)/O
InChI
InChI=1S/C27H33NO4/c1-4-5-6-7-9-19(2)10-8-11-20(3)12-17-24(30)25-26(31)23(28-27(25)32)18-21-13-15-22(29)16-14-21/h4-7,11-17,19,23,29-30H,8-10,18H2,1-3H3,(H,28,32)/b5-4-,7-6+,17-12+,20-11+,25-24+/t19-,23+/m1/s1
InChIKey
YSSAANFDQOSWCH-KTTQBTPYSA-N
Compound name
(3E,5S)-3-[(2E,4E,8S,10E,12Z)-1-hydroxy-4,8-dimethyltetradeca-2,4,10,12-tetraenylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.24097 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.24825 211.8
[M+Na]+ 458.23019 214.0
[M-H]- 434.23369 211.5
[M+NH4]+ 453.27479 219.6
[M+K]+ 474.20413 205.1
[M+H-H2O]+ 418.23823 204.1
[M+HCOO]- 480.23917 223.0
[M+CH3COO]- 494.25482 224.0
[M+Na-2H]- 456.21564 201.4
[M]+ 435.24042 208.4
[M]- 435.24152 208.4
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.