CID 204640

16758-47-7

Structural Information

Molecular Formula
C28H37NO4
SMILES
CC([C@H]1CC23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)(C7CCCCC7)O
InChI
InChI=1S/C28H37NO4/c1-25(31,18-7-5-4-6-8-18)20-16-26-11-12-28(20,32-3)24-27(26)13-14-29(2)21(26)15-17-9-10-19(30)23(33-24)22(17)27/h9-12,18,20-21,24,30-31H,4-8,13-16H2,1-3H3/t20-,21-,24-,25?,26?,27+,28+/m1/s1
InChIKey
SHOLSAOUSMCLOR-HGRVVPQMSA-N
Compound name
(2S,6R,14R,15S,19R)-19-(1-cyclohexyl-1-hydroxyethyl)-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
1
Annotation Hits

0
References

0
Patents

451.27225 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.279526 201.3
[M+Na]+ 474.261468 201.7
[M-H]- 450.264974 200.2
[M+NH4]+ 469.306073 218.8
[M+K]+ 490.235408 196.8
[M+H-H2O]+ 434.269510 187.5
[M+HCOO]- 496.270451 194.3
[M+CH3COO]- 510.286101 204.5
[M+Na-2H]- 472.246916 205.6
[M]+ 451.27170142 199.1
[M]- 451.27279858 199.1
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.