CID 20055090

Acetorphine

Structural Information

Molecular Formula
C27H35NO5
SMILES
CCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O
InChI
InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1
InChIKey
LFYBMMHFJIAKFE-PMEKXCSPSA-N
Compound name
[(1R,2S,6R,14R,15R,19R)-19-[(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),9,11,16-tetraen-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

801
Patents

453.25153 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.25881 207.5
[M+Na]+ 476.24075 215.9
[M+NH4]+ 471.28535 220.0
[M+K]+ 492.21469 206.0
[M-H]- 452.24425 206.9
[M+Na-2H]- 474.22620 204.3
[M]+ 453.25098 209.1
[M]- 453.25208 209.1
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