PubChemLite - Derquantel (C28H37N3O4)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCN2[C@]13C[C@@H]4[C@](C2)(C[C@]5(C4(C)C)CNC6=C5C=CC7=C6OC=CC(O7)(C)C)N(C3=O)C)O

InChI

InChI=1S/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/t19-,25+,26-,27+,28-/m0/s1

InChIKey

DYVLXWPZFQQUIU-WGNDVSEMSA-N

Compound name

(1S,6R,7R,9S,11R)-6-hydroxy-4',4',6,10,10,13-hexamethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,8'-9,10-dihydro-[1,4]dioxepino[2,3-g]indole]-14-one

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]+	480.28568	202.6
[M+Na]+	502.26762	213.3
[M-H]-	478.27112	206.1
[M+NH4]+	497.31222	224.4
[M+K]+	518.24156	203.4
[M+H-H2O]+	462.27566	190.0
[M+HCOO]-	524.27660	200.1
[M+CH3COO]-	538.29225	208.7
[M+Na-2H]-	500.25307	202.5
[M]+	479.27785	202.9
[M]-	479.27895	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.28568

202.6

[M+Na]+

502.26762

213.3

[M-H]-

478.27112

206.1

[M+NH4]+

497.31222

224.4

[M+K]+

518.24156

203.4

[M+H-H2O]+

462.27566

190.0

[M+HCOO]-

524.27660

200.1

[M+CH3COO]-

538.29225

208.7

[M+Na-2H]-

500.25307

202.5

[M]+

479.27785

202.9

[M]-

479.27895

202.9

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

Derquantel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe