CID 15942651

(1r)-n,6-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC(=C(C=C3[C@@H]2C(=O)NO)OC)O

InChI

InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1

InChIKey

AYFCYVLVRYQGME-QGZVFWFLSA-N

Compound name

(1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 5
Patents: 408.09912 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	409.10640	189.1
[M+Na]+	431.08834	194.9
[M-H]-	407.09184	192.4
[M+NH4]+	426.13294	197.8
[M+K]+	447.06228	191.7
[M+H-H2O]+	391.09638	181.1
[M+HCOO]-	453.09732	199.6
[M+CH3COO]-	467.11297	219.3
[M+Na-2H]-	429.07379	192.0
[M]+	408.09857	192.6
[M]-	408.09967	192.6

Literature stripe

Patent stripe