CID 89138209

Demethylluteothin(1-)

Structural Information

Molecular Formula
C21H23NO5
SMILES
CC1=C(OC(=O)C(=C1O)C)CC/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C
InChI
InChI=1S/C21H23NO5/c1-13(5-10-19-15(3)20(23)16(4)21(24)27-19)11-14(2)12-17-6-8-18(9-7-17)22(25)26/h6-9,11-12,23H,5,10H2,1-4H3/b13-11+,14-12+
InChIKey
UERDCRYIPVUCBM-PHEQNACWSA-N
Compound name
6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

369.15762 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16490 189.2
[M+Na]+ 392.14684 195.4
[M-H]- 368.15034 195.5
[M+NH4]+ 387.19144 199.0
[M+K]+ 408.12078 187.6
[M+H-H2O]+ 352.15488 185.6
[M+HCOO]- 414.15582 208.9
[M+CH3COO]- 428.17147 211.8
[M+Na-2H]- 390.13229 189.5
[M]+ 369.15707 191.0
[M]- 369.15817 191.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe