CID 71751995

1309112-13-7

Structural Information

Molecular Formula
C33H44N2O10
SMILES
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C33H44N2O10/c1-4-43-25-17-20(12-13-22(25)32(42)45-33-29(39)27(37)28(38)30(44-33)31(40)41)18-26(36)34-23(16-19(2)3)21-10-6-7-11-24(21)35-14-8-5-9-15-35/h6-7,10-13,17,19,23,27-30,33,37-39H,4-5,8-9,14-16,18H2,1-3H3,(H,34,36)(H,40,41)/t23-,27-,28-,29+,30-,33-/m0/s1
InChIKey
HVHBBHOYIACRHO-GKKNLZSLSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.2996 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.30688 245.9
[M+Na]+ 651.28882 241.1
[M-H]- 627.29232 250.0
[M+NH4]+ 646.33342 239.7
[M+K]+ 667.26276 242.3
[M+H-H2O]+ 611.29686 234.4
[M+HCOO]- 673.29780 247.6
[M+CH3COO]- 687.31345 265.5
[M+Na-2H]- 649.27427 235.2
[M]+ 628.29905 243.0
[M]- 628.30015 243.0
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.