CID 5481523

Ru57708

Structural Information

Molecular Formula
C41H64N2O10
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=CC=C4)C
InChI
InChI=1S/C41H64N2O10/c1-12-31-41(8)35(43(39(48)53-41)21-17-16-20-29-18-14-13-15-19-29)26(4)32(44)24(2)23-40(7,49-11)36(27(5)33(45)28(6)37(47)51-31)52-38-34(46)30(42(9)10)22-25(3)50-38/h13-15,18-19,24-28,30-31,34-36,38,46H,12,16-17,20-23H2,1-11H3/t24-,25-,26+,27+,28-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1
InChIKey
YIMWWHWSVDTOIN-IEOJAWRJSA-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-phenylbutyl)-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

744.4561 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.46338 272.6
[M+Na]+ 767.44532 274.8
[M-H]- 743.44882 280.6
[M+NH4]+ 762.48992 268.4
[M+K]+ 783.41926 277.7
[M+H-H2O]+ 727.45336 270.1
[M+HCOO]- 789.45430 273.4
[M+CH3COO]- 803.46995 295.3
[M+Na-2H]- 765.43077 296.2
[M]+ 744.45555 285.2
[M]- 744.45665 285.2
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.