CID 6320709

Ru61143

Structural Information

Molecular Formula
C47H68N2O10
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)CCCCC4=CC=C(C=C4)C5=CC=CC=C5)C
InChI
InChI=1S/C47H68N2O10/c1-12-37-47(8)41(49(45(54)59-47)25-17-16-18-33-21-23-35(24-22-33)34-19-14-13-15-20-34)30(4)38(50)28(2)27-46(7,55-11)42(31(5)39(51)32(6)43(53)57-37)58-44-40(52)36(48(9)10)26-29(3)56-44/h13-15,19-24,28-32,36-37,40-42,44,52H,12,16-18,25-27H2,1-11H3/t28-,29-,30+,31+,32-,36+,37-,40-,41-,42-,44+,46-,47-/m1/s1
InChIKey
RNBHRCVNACFYIZ-PHOPDOBFSA-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-[4-(4-phenylphenyl)butyl]-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

820.4874 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.49468 291.4
[M+Na]+ 843.47662 298.3
[M-H]- 819.48012 290.0
[M+NH4]+ 838.52122 293.0
[M+K]+ 859.45056 280.4
[M+H-H2O]+ 803.48466 273.5
[M+HCOO]- 865.48560 293.7
[M+CH3COO]- 879.50125 308.9
[M+Na-2H]- 841.46207 311.9
[M]+ 820.48685 305.7
[M]- 820.48795 305.7
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.