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]+ 436.248246 211.8
[M+Na]+ 458.230188 214.0
[M-H]- 434.233694 211.5
[M+NH4]+ 453.274793 219.6
[M+K]+ 474.204128 205.1
[M+H-H2O]+ 418.238230 204.1
[M+HCOO]- 480.239171 223.0
[M+CH3COO]- 494.254821 224.0
[M+Na-2H]- 456.215636 201.4
[M]+ 435.24042142 208.4
[M]- 435.24151858 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.