CID 6604742

(r)-salsolinol-1-carboxylate

Structural Information

Molecular Formula
C11H13NO4
SMILES
C[C@@]1(C2=CC(=C(C=C2CCN1)O)O)C(=O)O
InChI
InChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m1/s1
InChIKey
XHGLVMDBZZZXDP-LLVKDONJSA-N
Compound name
(1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

223.08446 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 148.2
[M+Na]+ 246.07368 155.9
[M-H]- 222.07718 146.3
[M+NH4]+ 241.11828 165.6
[M+K]+ 262.04762 152.1
[M+H-H2O]+ 206.08172 143.3
[M+HCOO]- 268.08266 161.6
[M+CH3COO]- 282.09831 180.0
[M+Na-2H]- 244.05913 152.7
[M]+ 223.08391 144.0
[M]- 223.08501 144.0
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