CID 56843102

N-(3-butenyl)norbuprenorphine

Structural Information

Molecular Formula
C29H41NO4
SMILES
C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CCC=C)OC)(C(C)(C)C)O
InChI
InChI=1S/C29H41NO4/c1-7-8-14-30-15-13-28-22-18-9-10-19(31)23(22)34-24(28)29(33-6)12-11-27(28,21(30)16-18)17-20(29)26(5,32)25(2,3)4/h7,9-10,20-21,24,31-32H,1,8,11-17H2,2-6H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
InChIKey
OLKNJLQXKYIUDJ-IHFGGWKQSA-N
Compound name
(1S,2S,6R,14R,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-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
1
Annotation Hits

0
References

18
Patents

467.30356 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.31084 212.1
[M+Na]+ 490.29278 219.1
[M+NH4]+ 485.33738 224.4
[M+K]+ 506.26672 209.4
[M-H]- 466.29628 210.8
[M+Na-2H]- 488.27823 208.2
[M]+ 467.30301 213.3
[M]- 467.30411 213.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe