CID 172866751

Ethanone, 1-((5alpha,7alpha)-17-(cyclopropylmethyl)-4,5-epoxy-6-methoxy-3-(phenylmethoxy)-6,14-ethenomorphinan-7-yl)

Structural Information

Molecular Formula
C32H35NO4
SMILES
CC(=O)[C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OCC7=CC=CC=C7)O4)CC8CC8)OC
InChI
InChI=1S/C32H35NO4/c1-20(34)24-17-30-12-13-32(24,35-2)29-31(30)14-15-33(18-21-8-9-21)26(30)16-23-10-11-25(28(37-29)27(23)31)36-19-22-6-4-3-5-7-22/h3-7,10-13,21,24,26,29H,8-9,14-19H2,1-2H3/t24-,26-,29-,30-,31+,32-/m1/s1
InChIKey
MDRSVIWMWFDSNL-BUVWRSTLSA-N
Compound name
1-[(1R,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.25662 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.26390 203.4
[M+Na]+ 520.24584 206.3
[M-H]- 496.24934 207.7
[M+NH4]+ 515.29044 214.8
[M+K]+ 536.21978 202.4
[M+H-H2O]+ 480.25388 188.1
[M+HCOO]- 542.25482 201.4
[M+CH3COO]- 556.27047 207.4
[M+Na-2H]- 518.23129 206.2
[M]+ 497.25607 208.8
[M]- 497.25717 208.8
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.