CID 6320714

Ru70332

Structural Information

Molecular Formula
C41H65N3O10
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)N)C
InChI
InChI=1S/C41H65N3O10/c1-12-31-41(8)35(44(39(49)54-41)20-14-13-15-28-16-18-29(42)19-17-28)25(4)32(45)23(2)22-40(7,50-11)36(26(5)33(46)27(6)37(48)52-31)53-38-34(47)30(43(9)10)21-24(3)51-38/h16-19,23-27,30-31,34-36,38,47H,12-15,20-22,42H2,1-11H3/t23-,24-,25+,26+,27-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1
InChIKey
GCBKWCBHZHVQBH-NDXFOWBQSA-N
Compound name
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[4-(4-aminophenyl)butyl]-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-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

759.467 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.47428 280.1
[M+Na]+ 782.45622 285.2
[M-H]- 758.45972 277.2
[M+NH4]+ 777.50082 280.9
[M+K]+ 798.43016 270.3
[M+H-H2O]+ 742.46426 263.6
[M+HCOO]- 804.46520 281.9
[M+CH3COO]- 818.48085 302.3
[M+Na-2H]- 780.44167 302.4
[M]+ 759.46645 291.2
[M]- 759.46755 291.2
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.