CID 114976

Norbuprenorphine

Structural Information

Molecular Formula
C25H35NO4
SMILES
C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O
InChI
InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1
InChIKey
YOYLLRBMGQRFTN-IOMBULRVSA-N
Compound name
(1S,2S,6R,14R,15R,16R)-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
4
Annotation Hits

176
References

3512
Patents

413.25662 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.26390 201.1
[M+Na]+ 436.24584 202.7
[M-H]- 412.24934 196.5
[M+NH4]+ 431.29044 220.3
[M+K]+ 452.21978 198.4
[M+H-H2O]+ 396.25388 191.4
[M+HCOO]- 458.25482 193.6
[M+CH3COO]- 472.27047 204.8
[M+Na-2H]- 434.23129 209.0
[M]+ 413.25607 201.2
[M]- 413.25717 201.2
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

No patent data available for this compound.