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]+ 426.26390 202.1
[M+Na]+ 448.24584 204.6
[M-H]- 424.24934 197.9
[M+NH4]+ 443.29044 221.0
[M+K]+ 464.21978 199.3
[M+H-H2O]+ 408.25388 191.2
[M+HCOO]- 470.25482 197.1
[M+CH3COO]- 484.27047 206.1
[M+Na-2H]- 446.23129 208.3
[M]+ 425.25607 204.5
[M]- 425.25717 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.