PubChemLite - Naldemedine (C32H34N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C([C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O

InChI

InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1

InChIKey

AXQACEQYCPKDMV-RZAWKFBISA-N

Compound name

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

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]+	571.25514	221.2
[M+Na]+	593.23708	226.2
[M-H]-	569.24058	228.9
[M+NH4]+	588.28168	222.4
[M+K]+	609.21102	223.5
[M+H-H2O]+	553.24512	213.2
[M+HCOO]-	615.24606	221.5
[M+CH3COO]-	629.26171	225.3
[M+Na-2H]-	591.22253	221.7
[M]+	570.24731	225.4
[M]-	570.24841	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.25514

221.2

[M+Na]+

593.23708

226.2

[M-H]-

569.24058

228.9

[M+NH4]+

588.28168

222.4

[M+K]+

609.21102

223.5

[M+H-H2O]+

553.24512

213.2

[M+HCOO]-

615.24606

221.5

[M+CH3COO]-

629.26171

225.3

[M+Na-2H]-

591.22253

221.7

[M]+

570.24731

225.4

[M]-

570.24841

225.4

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

Naldemedine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe