CID 13324144

N-cyano-3-o-methyl norbuprenorphine

Structural Information

Molecular Formula
C27H36N2O4
SMILES
C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C#N)OC)(C(C)(C)C)O
InChI
InChI=1S/C27H36N2O4/c1-23(2,3)24(4,30)18-14-25-9-10-27(18,32-6)22-26(25)11-12-29(15-28)19(25)13-16-7-8-17(31-5)21(33-22)20(16)26/h7-8,18-19,22,30H,9-14H2,1-6H3/t18-,19-,22-,24+,25-,26+,27-/m1/s1
InChIKey
BNIUSDKOHBJDSD-VFERFCJDSA-N
Compound name
(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

452.26752 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.27480 210.3
[M+Na]+ 475.25674 217.6
[M+NH4]+ 470.30134 218.9
[M+K]+ 491.23068 205.4
[M-H]- 451.26024 202.6
[M+Na-2H]- 473.24219 205.0
[M]+ 452.26697 209.0
[M]- 452.26807 209.0
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