CID 102212421

Thienorphine

Structural Information

Molecular Formula
C31H39NO4S
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

compound 2d structure
2
Annotation Hits

22
References

0
Patents

521.26 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.