CID 464353

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

Structural Information

Molecular Formula
C43H65N5O9
SMILES
CCC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)C4=CC=CC=C4OCCOCCOCCOC)O)O)C(C)C
InChI
InChI=1S/C43H65N5O9/c1-6-29(4)38(43(53)44-27-36-45-32-17-11-12-18-33(32)46-36)48-42(52)37(28(2)3)40(50)39(49)34(26-30-14-8-7-9-15-30)47-41(51)31-16-10-13-19-35(31)57-25-24-56-23-22-55-21-20-54-5/h10-13,16-19,28-30,34,37-40,49-50H,6-9,14-15,20-27H2,1-5H3,(H,44,53)(H,45,46)(H,47,51)(H,48,52)/t29?,34-,37+,38-,39+,40+/m0/s1
InChIKey
QTHQMCPKFJNBFV-SLRAAWEXSA-N
Compound name
N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-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

795.4782 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.48548 271.3
[M+Na]+ 818.46742 274.2
[M-H]- 794.47092 272.2
[M+NH4]+ 813.51202 273.7
[M+K]+ 834.44136 266.8
[M+H-H2O]+ 778.47546 248.3
[M+HCOO]- 840.47640 274.4
[M+CH3COO]- 854.49205 298.8
[M+Na-2H]- 816.45287 293.1
[M]+ 795.47765 304.6
[M]- 795.47875 304.6
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.