CID 170454962

(2s,3r,4s,6r)-2-[[(1s,2r,5r,7r,8r,9r,11r,13r,14r)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-n,n,6-trimethyloxan-4-amine oxide

Structural Information

Molecular Formula
C43H65N5O11
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[N+](C)(C)[O-])O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C
InChI
InChI=1S/C43H65N5O11/c1-12-33-43(8)37(47(41(53)59-43)19-14-13-18-46-23-31(45-24-46)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,55-11)38(28(5)35(50)29(6)39(52)57-33)58-40-36(51)32(48(9,10)54)20-26(3)56-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
InChIKey
KCKLOGCBIHQPRU-PNUFFHFMSA-N
Compound name
(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-N,N,6-trimethyloxan-4-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.4681 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.475376 267.8
[M+Na]+ 850.457318 274.9
[M-H]- 826.460824 264.3
[M+NH4]+ 845.501923 269.4
[M+K]+ 866.431258 258.7
[M+H-H2O]+ 810.465360 251.6
[M+HCOO]- 872.466301 270.6
[M+CH3COO]- 886.481951 294.8
[M+Na-2H]- 848.442766 284.6
[M]+ 827.46755142 287.0
[M]- 827.46864858 287.0
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.