CID 107765

Dihydroetorphine

Structural Information

Molecular Formula
C25H35NO4
SMILES
CCC[C@](C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O
InChI
InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1
InChIKey
BRTSNYPDACNMIP-FAWZKKEFSA-N
Compound name
(1S,2S,6R,14R,15R,16R)-16-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-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

67
References

3712
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 197.7
[M+Na]+ 436.24584 200.0
[M-H]- 412.24934 194.4
[M+NH4]+ 431.29044 217.6
[M+K]+ 452.21978 195.5
[M+H-H2O]+ 396.25388 186.5
[M+HCOO]- 458.25482 193.1
[M+CH3COO]- 472.27047 202.1
[M+Na-2H]- 434.23129 203.7
[M]+ 413.25607 199.8
[M]- 413.25717 199.8
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.