CID 464360

2-(meoetoetoeto)phco-chey[ch(oh)ch(oh)]val-ahi

Structural Information

Molecular Formula
C38H56N2O9
SMILES
CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)C2=CC=CC=C2OCCOCCOCCOC)O)O)C(=O)NC3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C38H56N2O9/c1-25(2)33(38(45)40-34-28-14-8-7-13-27(28)24-31(34)41)36(43)35(42)30(23-26-11-5-4-6-12-26)39-37(44)29-15-9-10-16-32(29)49-22-21-48-20-19-47-18-17-46-3/h7-10,13-16,25-26,30-31,33-36,41-43H,4-6,11-12,17-24H2,1-3H3,(H,39,44)(H,40,45)/t30-,31+,33+,34?,35+,36+/m0/s1
InChIKey
JWOUDJDPFBZTKY-RLSFWECQSA-N
Compound name
N-[(2S,3R,4R,5R)-1-cyclohexyl-3,4-dihydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-methylheptan-2-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.39856 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.40584 259.1
[M+Na]+ 707.38778 248.7
[M-H]- 683.39128 260.8
[M+NH4]+ 702.43238 255.7
[M+K]+ 723.36172 249.8
[M+H-H2O]+ 667.39582 249.2
[M+HCOO]- 729.39676 263.4
[M+CH3COO]- 743.41241 276.8
[M+Na-2H]- 705.37323 247.5
[M]+ 684.39801 258.7
[M]- 684.39911 258.7
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.