CID 464358

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

Structural Information

Molecular Formula
C36H52N2O8
SMILES
CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)C2=CC=CC=C2OCCOCCOC)O)O)C(=O)NC3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C36H52N2O8/c1-23(2)31(36(43)38-32-26-14-8-7-13-25(26)22-29(32)39)34(41)33(40)28(21-24-11-5-4-6-12-24)37-35(42)27-15-9-10-16-30(27)46-20-19-45-18-17-44-3/h7-10,13-16,23-24,28-29,31-34,39-41H,4-6,11-12,17-22H2,1-3H3,(H,37,42)(H,38,43)/t28-,29+,31+,32?,33+,34+/m0/s1
InChIKey
FRHFLEGPHNWAPF-SEUDPREGSA-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-methoxyethoxy)ethoxy]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.3724 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.37968 250.2
[M+Na]+ 663.36162 241.2
[M-H]- 639.36512 252.5
[M+NH4]+ 658.40622 248.9
[M+K]+ 679.33556 241.5
[M+H-H2O]+ 623.36966 240.9
[M+HCOO]- 685.37060 255.2
[M+CH3COO]- 699.38625 269.3
[M+Na-2H]- 661.34707 238.9
[M]+ 640.37185 247.9
[M]- 640.37295 247.9
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.