CID 644209

Etorphine

Structural Information

Molecular Formula
C25H33NO4
SMILES
CCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O
InChI
InChI=1S/C25H33NO4/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/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1
InChIKey
CAHCBJPUTCKATP-FAWZKKEFSA-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-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1527
References

22293
Patents

411.24097 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.24825 197.2
[M+Na]+ 434.23019 200.5
[M-H]- 410.23369 194.5
[M+NH4]+ 429.27479 217.3
[M+K]+ 450.20413 195.9
[M+H-H2O]+ 394.23823 186.0
[M+HCOO]- 456.23917 194.1
[M+CH3COO]- 470.25482 202.2
[M+Na-2H]- 432.21564 204.2
[M]+ 411.24042 200.8
[M]- 411.24152 200.8
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.