PubChemLite - Thienorphine (C31H39NO4S)

Structural Information

Molecular Formula

SMILES

C[C@@](CCC1=CC=CS1)(C2C[C@]34CC[C@@]2(C5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)O)O5)CC8CC8)OC)O

InChI

InChI=1S/C31H39NO4S/c1-28(34,10-9-21-4-3-15-37-21)23-17-29-11-12-31(23,35-2)27-30(29)13-14-32(18-19-5-6-19)24(29)16-20-7-8-22(33)26(36-27)25(20)30/h3-4,7-8,15,19,23-24,27,33-34H,5-6,9-14,16-18H2,1-2H3/t23?,24-,27?,28-,29+,30+,31-/m1/s1

InChIKey

WTGSHWLSWVFVAH-HRHGHGIZSA-N

Compound name

(1R,2S,6R,15R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-4-thiophen-2-ylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-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]+	522.26728	196.1
[M+Na]+	544.24922	198.4
[M-H]-	520.25272	197.4
[M+NH4]+	539.29382	208.6
[M+K]+	560.22316	195.3
[M+H-H2O]+	504.25726	188.2
[M+HCOO]-	566.25820	187.5
[M+CH3COO]-	580.27385	199.9
[M+Na-2H]-	542.23467	200.8
[M]+	521.25945	203.6
[M]-	521.26055	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.26728

196.1

[M+Na]+

544.24922

198.4

[M-H]-

520.25272

197.4

[M+NH4]+

539.29382

208.6

[M+K]+

560.22316

195.3

[M+H-H2O]+

504.25726

188.2

[M+HCOO]-

566.25820

187.5

[M+CH3COO]-

580.27385

199.9

[M+Na-2H]-

542.23467

200.8

[M]+

521.25945

203.6

[M]-

521.26055

203.6

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

Thienorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe