CID 49777785

(2e)-11-(4-aminophenyl)-5,9-dihydroxy-4,6,8-trimethyl-11-oxo-undec-2-enoic acid

Structural Information

Molecular Formula
C20H29NO5
SMILES
CC(CC(C)C(C(C)/C=C/C(=O)O)O)C(CC(=O)C1=CC=C(C=C1)N)O
InChI
InChI=1S/C20H29NO5/c1-12(4-9-19(24)25)20(26)14(3)10-13(2)17(22)11-18(23)15-5-7-16(21)8-6-15/h4-9,12-14,17,20,22,26H,10-11,21H2,1-3H3,(H,24,25)/b9-4+
InChIKey
JELLOIMREUHSKD-RUDMXATFSA-N
Compound name
(E)-11-(4-aminophenyl)-5,9-dihydroxy-4,6,8-trimethyl-11-oxoundec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.20456 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.21184 191.0
[M+Na]+ 386.19378 191.2
[M-H]- 362.19728 188.5
[M+NH4]+ 381.23838 200.0
[M+K]+ 402.16772 189.1
[M+H-H2O]+ 346.20182 184.1
[M+HCOO]- 408.20276 202.4
[M+CH3COO]- 422.21841 216.6
[M+Na-2H]- 384.17923 182.1
[M]+ 363.20401 188.4
[M]- 363.20511 188.4
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.