CID 6320713

Ru60849

Structural Information

Molecular Formula
C42H66N2O10
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)CCCCCC4=CC=CC=C4)C
InChI
InChI=1S/C42H66N2O10/c1-12-32-42(8)36(44(40(49)54-42)22-18-14-17-21-30-19-15-13-16-20-30)27(4)33(45)25(2)24-41(7,50-11)37(28(5)34(46)29(6)38(48)52-32)53-39-35(47)31(43(9)10)23-26(3)51-39/h13,15-16,19-20,25-29,31-32,35-37,39,47H,12,14,17-18,21-24H2,1-11H3/t25-,26-,27+,28+,29-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1
InChIKey
JCJRXFVKQATIDI-COPNAKDMSA-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-(5-phenylpentyl)-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

758.47174 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.47902 276.4
[M+Na]+ 781.46096 278.1
[M-H]- 757.46446 284.2
[M+NH4]+ 776.50556 271.7
[M+K]+ 797.43490 281.0
[M+H-H2O]+ 741.46900 273.8
[M+HCOO]- 803.46994 276.9
[M+CH3COO]- 817.48559 297.9
[M+Na-2H]- 779.44641 298.8
[M]+ 758.47119 287.8
[M]- 758.47229 287.8
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.