CID 172966213

Orex-1019

Structural Information

Molecular Formula
C30H35NO3
SMILES
C[C@@]1(C[C@@]23CC[C@@H]1[C@H]4[C@@]25CCN(C3CC6=C5C(=CC(=C6)O)O4)CC7CC7)[C@@H](C8=CC=CC=C8)O
InChI
InChI=1S/C30H35NO3/c1-28(26(33)19-5-3-2-4-6-19)17-29-10-9-22(28)27-30(29)11-12-31(16-18-7-8-18)24(29)14-20-13-21(32)15-23(34-27)25(20)30/h2-6,13,15,18,22,24,26-27,32-33H,7-12,14,16-17H2,1H3/t22-,24?,26-,27+,28+,29-,30+/m1/s1
InChIKey
NOMXDCGSKLUMSB-UBEAEBLPSA-N
Compound name
(1S,2S,14S,15S,16S)-5-(cyclopropylmethyl)-16-[(S)-hydroxy(phenyl)methyl]-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-10-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

457.2617 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.26898 191.2
[M+Na]+ 480.25092 193.9
[M-H]- 456.25442 193.4
[M+NH4]+ 475.29552 203.4
[M+K]+ 496.22486 188.9
[M+H-H2O]+ 440.25896 177.5
[M+HCOO]- 502.25990 186.0
[M+CH3COO]- 516.27555 195.0
[M+Na-2H]- 478.23637 193.8
[M]+ 457.26115 191.8
[M]- 457.26225 191.8
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.