CID 3057652

6,14-endoetheno-7-(2-hydroxy-2-hexyl)tetrahydro-oripavine hydrochloride

Structural Information

Molecular Formula
C26H35NO4
SMILES
CCCCCC(C)(C1CC23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)O)O
InChI
InChI=1S/C26H35NO4/c1-4-5-6-9-23(2,29)18-15-24-10-11-26(18,30)22-25(24)12-13-27(3)19(24)14-16-7-8-17(28)21(31-22)20(16)25/h7-8,10-11,18-19,22,28-30H,4-6,9,12-15H2,1-3H3/t18?,19-,22-,23?,24?,25+,26+/m1/s1
InChIKey
CAKNCKOUQYMTCA-FENVMTICSA-N
Compound name
(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.25662 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.263896 202.1
[M+Na]+ 448.245838 204.6
[M-H]- 424.249344 197.9
[M+NH4]+ 443.290443 221.0
[M+K]+ 464.219778 199.3
[M+H-H2O]+ 408.253880 191.2
[M+HCOO]- 470.254821 197.1
[M+CH3COO]- 484.270471 206.1
[M+Na-2H]- 446.231286 208.3
[M]+ 425.25607142 204.5
[M]- 425.25716858 204.5
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.