CID 491642

Schembl13708066

Structural Information

Molecular Formula
C44H58N8O10
SMILES
CCOC(=O)N1CCN(CC1)C2=NC=C(C=C2)C(=O)NC(C3CCCCC3)C(=O)NC(CC4CC4)C(=O)NC(CC5CC5)C(=O)C(=O)NCC(=O)NC(C6=CC=CC=C6)C(=O)O
InChI
InChI=1S/C44H58N8O10/c1-2-62-44(61)52-21-19-51(20-22-52)34-18-17-31(25-45-34)39(55)50-36(29-9-5-3-6-10-29)41(57)48-33(24-28-15-16-28)40(56)47-32(23-27-13-14-27)38(54)42(58)46-26-35(53)49-37(43(59)60)30-11-7-4-8-12-30/h4,7-8,11-12,17-18,25,27-29,32-33,36-37H,2-3,5-6,9-10,13-16,19-24,26H2,1H3,(H,46,58)(H,47,56)(H,48,57)(H,49,53)(H,50,55)(H,59,60)
InChIKey
TYMNELZGMFMXJZ-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyridine-3-carbonyl]amino]acetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

858.4276 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.43488 253.5
[M+Na]+ 881.41682 256.9
[M-H]- 857.42032 254.0
[M+NH4]+ 876.46142 255.4
[M+K]+ 897.39076 247.4
[M+H-H2O]+ 841.42486 228.3
[M+HCOO]- 903.42580 256.5
[M+CH3COO]- 917.44145 259.4
[M+Na-2H]- 879.40227 279.9
[M]+ 858.42705 281.3
[M]- 858.42815 281.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe