CID 6320720

Ru70645

Structural Information

Molecular Formula
C39H61N3O10
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)OC)C)C)N(C(=O)O2)NCCC4=CC=CC=C4)C
InChI
InChI=1S/C39H61N3O10/c1-12-29-39(8)33(42(37(47)52-39)40-19-18-27-16-14-13-15-17-27)24(4)30(43)22(2)21-38(7,48-11)34(25(5)31(44)26(6)35(46)50-29)51-36-32(45)28(41(9)10)20-23(3)49-36/h13-17,22-26,28-29,32-34,36,40,45H,12,18-21H2,1-11H3/t22-,23-,24+,25+,26-,28+,29-,32-,33-,34-,36+,38-,39-/m1/s1
InChIKey
HHRQLSZRCIKVRS-KLBRBTSNSA-N
Compound name
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-phenylethylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

731.43567 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.44295 276.4
[M+Na]+ 754.42489 281.1
[M-H]- 730.42839 273.2
[M+NH4]+ 749.46949 277.0
[M+K]+ 770.39883 266.5
[M+H-H2O]+ 714.43293 259.5
[M+HCOO]- 776.43387 278.0
[M+CH3COO]- 790.44952 295.6
[M+Na-2H]- 752.41034 297.7
[M]+ 731.43512 286.7
[M]- 731.43622 286.7
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.