CID 496674

Nsc697139

Structural Information

Molecular Formula
C21H25IN2O5
SMILES
CC1=C(C(=C(C(=O)C1=O)C(C)CCC=C(C)C)O)C2=C(C(=O)N(C(=O)N2C)C)I
InChI
InChI=1S/C21H25IN2O5/c1-10(2)8-7-9-11(3)13-18(26)14(12(4)17(25)19(13)27)16-15(22)20(28)24(6)21(29)23(16)5/h8,11,26H,7,9H2,1-6H3
InChIKey
MBPOPELBPLZGTG-UHFFFAOYSA-N
Compound name
6-[6-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,4-dioxocyclohexa-1,5-dien-1-yl]-5-iodo-1,3-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.0808 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.08808 196.0
[M+Na]+ 535.07002 199.6
[M-H]- 511.07352 193.2
[M+NH4]+ 530.11462 200.5
[M+K]+ 551.04396 200.8
[M+H-H2O]+ 495.07806 184.4
[M+HCOO]- 557.07900 207.0
[M+CH3COO]- 571.09465 235.5
[M+Na-2H]- 533.05547 179.1
[M]+ 512.08025 198.8
[M]- 512.08135 198.8
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.