CID 10610669

Helinorbisabone

Structural Information

Molecular Formula
C14H18O4
SMILES
CC1=CC(=C(C=C1O)C(C)C(/C=C/C(=O)C)O)O
InChI
InChI=1S/C14H18O4/c1-8-6-14(18)11(7-13(8)17)10(3)12(16)5-4-9(2)15/h4-7,10,12,16-18H,1-3H3/b5-4+
InChIKey
QUWXRNSZOIJARN-SNAWJCMRSA-N
Compound name
(E)-6-(2,5-dihydroxy-4-methylphenyl)-5-hydroxyhept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.12051 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 156.9
[M+Na]+ 273.10973 163.3
[M-H]- 249.11323 156.7
[M+NH4]+ 268.15433 172.3
[M+K]+ 289.08367 160.2
[M+H-H2O]+ 233.11777 151.6
[M+HCOO]- 295.11871 173.5
[M+CH3COO]- 309.13436 191.1
[M+Na-2H]- 271.09518 155.2
[M]+ 250.11996 156.5
[M]- 250.12106 156.5
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