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]+ 629.306876 245.9
[M+Na]+ 651.288818 241.1
[M-H]- 627.292324 250.0
[M+NH4]+ 646.333423 239.7
[M+K]+ 667.262758 242.3
[M+H-H2O]+ 611.296860 234.4
[M+HCOO]- 673.297801 247.6
[M+CH3COO]- 687.313451 265.5
[M+Na-2H]- 649.274266 235.2
[M]+ 628.29905142 243.0
[M]- 628.30014858 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.