CID 154699484

Ns00117249

Structural Information

Molecular Formula
C39H46N4O12
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C2=NC6=C1C=C(C=C6)OC(=O)N7CCC(CC7)N8CCCCC8
InChI
InChI=1S/C39H46N4O12/c1-3-22-23-16-21(53-38(51)42-14-10-20(11-15-42)41-12-6-5-7-13-41)8-9-27(23)40-29-24(22)18-43-28(29)17-26-25(34(43)47)19-52-37(50)39(26,4-2)55-36-32(46)30(44)31(45)33(54-36)35(48)49/h8-9,16-17,20,30-33,36,44-46H,3-7,10-15,18-19H2,1-2H3,(H,48,49)/t30-,31-,32+,33-,36?,39-/m0/s1
InChIKey
APOPWJAIJPVPBQ-YJMKPTCOSA-N
Compound name
(2S,3S,4S,5R)-6-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.3112 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.318476 254.9
[M+Na]+ 785.300418 257.4
[M-H]- 761.303924 246.8
[M+NH4]+ 780.345023 254.4
[M+K]+ 801.274358 250.0
[M+H-H2O]+ 745.308460 241.6
[M+HCOO]- 807.309401 255.9
[M+CH3COO]- 821.325051 259.4
[M+Na-2H]- 783.285866 263.5
[M]+ 762.31065142 266.4
[M]- 762.31174858 266.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.