CID 479065

A-224281

Structural Information

Molecular Formula
C43H61N3O10
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)(C)OCC4CC4C5=CC6=CC=CC=C6N=C5)C)C)NC(=O)O2)C
InChI
InChI=1S/C43H61N3O10/c1-11-33-43(8)37(45-41(51)56-43)24(4)34(47)22(2)19-42(7,52-21-29-18-30(29)28-17-27-14-12-13-15-31(27)44-20-28)38(25(5)35(48)26(6)39(50)54-33)55-40-36(49)32(46(9)10)16-23(3)53-40/h12-15,17,20,22-26,29-30,32-33,36-38,40,49H,11,16,18-19,21H2,1-10H3,(H,45,51)/t22-,23-,24+,25+,26-,29?,30?,32+,33-,36-,37-,38-,40+,42+,43-/m1/s1
InChIKey
VDHJSMFPBKKBDJ-BGKPOFLRSA-N
Compound name
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(2-quinolin-3-ylcyclopropyl)methoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.43567 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.44295 266.3
[M+Na]+ 802.42489 274.2
[M-H]- 778.42839 262.9
[M+NH4]+ 797.46949 267.5
[M+K]+ 818.39883 256.9
[M+H-H2O]+ 762.43293 247.1
[M+HCOO]- 824.43387 268.8
[M+CH3COO]- 838.44952 272.0
[M+Na-2H]- 800.41034 284.5
[M]+ 779.43512 277.6
[M]- 779.43622 277.6
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.