CID 11246062

Deoxyaureothin

Structural Information

Molecular Formula
C22H25NO5
SMILES
CC1=C(OC(=C(C1=O)C)OC)CC/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C
InChI
InChI=1S/C22H25NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h7-10,12-13H,6,11H2,1-5H3/b14-12+,15-13+
InChIKey
QJCZWAGFDPHLHZ-QUMQEAAQSA-N
Compound name
2-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-6-methoxy-3,5-dimethylpyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

383.17328 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.18056 194.1
[M+Na]+ 406.16250 200.2
[M-H]- 382.16600 201.5
[M+NH4]+ 401.20710 203.9
[M+K]+ 422.13644 193.1
[M+H-H2O]+ 366.17054 190.0
[M+HCOO]- 428.17148 214.8
[M+CH3COO]- 442.18713 217.3
[M+Na-2H]- 404.14795 194.2
[M]+ 383.17273 197.9
[M]- 383.17383 197.9
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