PubChemLite - Aplaviroc (C33H43N3O6)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)[C@H](NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)[C@@H](C5CCCCC5)O

InChI

InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1

InChIKey

GWNOTCOIYUNTQP-FQLXRVMXSA-N

Compound name

4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic 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]+	578.32248	241.5
[M+Na]+	600.30442	238.7
[M-H]-	576.30792	244.6
[M+NH4]+	595.34902	238.8
[M+K]+	616.27836	232.9
[M+H-H2O]+	560.31246	227.1
[M+HCOO]-	622.31340	240.7
[M+CH3COO]-	636.32905	251.1
[M+Na-2H]-	598.28987	233.3
[M]+	577.31465	230.8
[M]-	577.31575	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.32248

241.5

[M+Na]+

600.30442

238.7

[M-H]-

576.30792

244.6

[M+NH4]+

595.34902

238.8

[M+K]+

616.27836

232.9

[M+H-H2O]+

560.31246

227.1

[M+HCOO]-

622.31340

240.7

[M+CH3COO]-

636.32905

251.1

[M+Na-2H]-

598.28987

233.3

[M]+

577.31465

230.8

[M]-

577.31575

230.8

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

Aplaviroc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe