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]+ 452.27953 201.3
[M+Na]+ 474.26147 201.7
[M-H]- 450.26497 200.2
[M+NH4]+ 469.30607 218.8
[M+K]+ 490.23541 196.8
[M+H-H2O]+ 434.26951 187.5
[M+HCOO]- 496.27045 194.3
[M+CH3COO]- 510.28610 204.5
[M+Na-2H]- 472.24692 205.6
[M]+ 451.27170 199.1
[M]- 451.27280 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.