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]+ 763.31848 254.9
[M+Na]+ 785.30042 257.4
[M-H]- 761.30392 246.8
[M+NH4]+ 780.34502 254.4
[M+K]+ 801.27436 250.0
[M+H-H2O]+ 745.30846 241.6
[M+HCOO]- 807.30940 255.9
[M+CH3COO]- 821.32505 259.4
[M+Na-2H]- 783.28587 263.5
[M]+ 762.31065 266.4
[M]- 762.31175 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.