CID 5276727

(1r,2r,4r,6r,7r,8s,10r,13r,14s)-7-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-9-[(4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[3-(4-quinolyl)propylamino]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,11,16-trione

Structural Information

Molecular Formula
C51H80N4O13
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C([C@H](C(=O)O1)C)OC3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)NCCCC5=CC=NC6=CC=CC=C56)C
InChI
InChI=1S/C51H80N4O13/c1-15-38-51(10)43(55(48(60)68-51)53-23-18-19-34-22-24-52-36-21-17-16-20-35(34)36)30(4)40(56)28(2)26-50(9,62-14)45(67-47-41(57)37(54(11)12)25-29(3)63-47)31(5)42(32(6)46(59)65-38)66-39-27-49(8,61-13)44(58)33(7)64-39/h16-17,20-22,24,28-33,37-39,41-45,47,53,57-58H,15,18-19,23,25-27H2,1-14H3/t28-,29-,30+,31+,32-,33+,37+,38-,39?,41-,42?,43-,44+,45-,47+,49-,50-,51-/m1/s1
InChIKey
VBEDMLNNXUTJOL-QTGDXFDBSA-N
Compound name
(1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

956.5722 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.57948 303.0
[M+Na]+ 979.56142 307.8
[M-H]- 955.56492 299.5
[M+NH4]+ 974.60602 303.7
[M+K]+ 995.53536 291.2
[M+H-H2O]+ 939.56946 288.7
[M+HCOO]- 1001.5704 304.1
[M+CH3COO]- 1015.5861 306.5
[M+Na-2H]- 977.54687 325.5
[M]+ 956.57165 316.0
[M]- 956.57275 316.0
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.