PubChemLite - Mk-8666 (C29H31NO6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=NC=C4[C@H]5[C@H]([C@@H]5C(=O)O)CC4=C3)C)OCCCS(=O)(=O)C

InChI

InChI=1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1

InChIKey

CODQKEMYZZKQAE-QPVYNBJUSA-N

Compound name

(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

Related CIDs

2D Structure

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]+	522.19448	222.3
[M+Na]+	544.17642	230.7
[M-H]-	520.17992	231.0
[M+NH4]+	539.22102	226.1
[M+K]+	560.15036	224.1
[M+H-H2O]+	504.18446	215.1
[M+HCOO]-	566.18540	232.9
[M+CH3COO]-	580.20105	244.6
[M+Na-2H]-	542.16187	220.5
[M]+	521.18665	234.3
[M]-	521.18775	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.19448

222.3

[M+Na]+

544.17642

230.7

[M-H]-

520.17992

231.0

[M+NH4]+

539.22102

226.1

[M+K]+

560.15036

224.1

[M+H-H2O]+

504.18446

215.1

[M+HCOO]-

566.18540

232.9

[M+CH3COO]-

580.20105

244.6

[M+Na-2H]-

542.16187

220.5

[M]+

521.18665

234.3

[M]-

521.18775

234.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Mk-8666

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe