CID 49777786

9-(4'-aminophenyl)-3,7-dihydroxy-2,4,6-trimethyl-9-oxo-nonoic acid

Structural Information

Molecular Formula
C18H27NO5
SMILES
CC(CC(C)C(C(C)C(=O)O)O)C(CC(=O)C1=CC=C(C=C1)N)O
InChI
InChI=1S/C18H27NO5/c1-10(8-11(2)17(22)12(3)18(23)24)15(20)9-16(21)13-4-6-14(19)7-5-13/h4-7,10-12,15,17,20,22H,8-9,19H2,1-3H3,(H,23,24)
InChIKey
UHZAKFDEIOBYGZ-UHFFFAOYSA-N
Compound name
9-(4-aminophenyl)-3,7-dihydroxy-2,4,6-trimethyl-9-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.18893 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.19621 183.1
[M+Na]+ 360.17815 183.8
[M-H]- 336.18165 181.0
[M+NH4]+ 355.22275 193.2
[M+K]+ 376.15209 182.7
[M+H-H2O]+ 320.18619 176.4
[M+HCOO]- 382.18713 195.0
[M+CH3COO]- 396.20278 212.1
[M+Na-2H]- 358.16360 175.2
[M]+ 337.18838 180.6
[M]- 337.18948 180.6
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

No patent data available for this compound.