Homprenorphine (C28H37NO4)

Structural Information

Molecular Formula

SMILES

CCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC)O4)CC7CC7)OC)O

InChI

InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3

InChIKey

QRKTXOUBZSDKCE-UHFFFAOYSA-N

Compound name

2-[5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]butan-2-ol

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]+	452.279526	202.5
[M+Na]+	474.261468	206.2
[M-H]-	450.264974	203.3
[M+NH4]+	469.306073	216.2
[M+K]+	490.235408	202.4
[M+H-H2O]+	434.269510	190.9
[M+HCOO]-	496.270451	198.1
[M+CH3COO]-	510.286101	206.8
[M+Na-2H]-	472.246916	207.8
[M]+	451.27170142	209.3
[M]-	451.27279858	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.279526

202.5

[M+Na]+

474.261468

206.2

[M-H]-

450.264974

203.3

[M+NH4]+

469.306073

216.2

[M+K]+

490.235408

202.4

[M+H-H2O]+

434.269510

190.9

[M+HCOO]-

496.270451

198.1

[M+CH3COO]-

510.286101

206.8

[M+Na-2H]-

472.246916

207.8

[M]+

451.27170142

209.3

[M]-

451.27279858

209.3

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

Homprenorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe