CID 496665

Nsc697128

Structural Information

Molecular Formula
C16H23NO3
SMILES
CC1=C(C(=C(C(=O)C1=O)C(C)CCC=C(C)C)O)NC
InChI
InChI=1S/C16H23NO3/c1-9(2)7-6-8-10(3)12-15(19)13(17-5)11(4)14(18)16(12)20/h7,10,17,19H,6,8H2,1-5H3
InChIKey
NFWQFZQRNDHFKZ-UHFFFAOYSA-N
Compound name
5-hydroxy-3-methyl-4-(methylamino)-6-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17508 164.9
[M+Na]+ 300.15702 171.9
[M-H]- 276.16052 167.5
[M+NH4]+ 295.20162 181.0
[M+K]+ 316.13096 168.7
[M+H-H2O]+ 260.16506 159.2
[M+HCOO]- 322.16600 184.4
[M+CH3COO]- 336.18165 206.1
[M+Na-2H]- 298.14247 162.5
[M]+ 277.16725 166.2
[M]- 277.16835 166.2
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.