CID 6475657

A-197579

Structural Information

Molecular Formula
C44H62N4O9
SMILES
CC[C@@H]1[C@@]2([C@H]3[C@H](C(=NCCN3C(=O)O2)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC/C=C/C5=CC6=CC=CC=C6N=C5)C)C)C
InChI
InChI=1S/C44H62N4O9/c1-11-34-44(8)38-27(4)35(45-18-19-48(38)42(52)57-44)25(2)23-43(7,53-20-14-15-30-22-31-16-12-13-17-32(31)46-24-30)39(28(5)36(49)29(6)40(51)55-34)56-41-37(50)33(47(9)10)21-26(3)54-41/h12-17,22,24-29,33-34,37-39,41,50H,11,18-21,23H2,1-10H3/b15-14+/t25-,26-,27+,28+,29-,33+,34-,37-,38-,39-,41+,43+,44-/m1/s1
InChIKey
SBIKTJABDSWYPC-INJPIVOTSA-N
Compound name
(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[(E)-3-quinolin-3-ylprop-2-enoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.45166 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.45894 270.9
[M+Na]+ 813.44088 269.6
[M-H]- 789.44438 261.7
[M+NH4]+ 808.48548 267.3
[M+K]+ 829.41482 245.6
[M+H-H2O]+ 773.44892 250.2
[M+HCOO]- 835.44986 268.5
[M+CH3COO]- 849.46551 271.6
[M+Na-2H]- 811.42633 280.0
[M]+ 790.45111 278.2
[M]- 790.45221 278.2
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.