CID 491649

Schembl13708073

Structural Information

Molecular Formula
C41H61N5O9
SMILES
CC(C)COC(=O)NC(C1CCCCC1)C(=O)N(C)C(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(C4=CC=CC=C4)C(=O)OC(C)(C)C
InChI
InChI=1S/C41H61N5O9/c1-25(2)24-54-40(53)45-33(28-13-9-7-10-14-28)38(51)46(6)31(22-27-19-20-27)36(49)43-30(21-26-17-18-26)35(48)37(50)42-23-32(47)44-34(29-15-11-8-12-16-29)39(52)55-41(3,4)5/h8,11-12,15-16,25-28,30-31,33-34H,7,9-10,13-14,17-24H2,1-6H3,(H,42,50)(H,43,49)(H,44,47)(H,45,53)
InChIKey
VRFHZGDEGKAPFS-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

767.4469 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.45418 247.0
[M+Na]+ 790.43612 270.5
[M-H]- 766.43962 266.1
[M+NH4]+ 785.48072 270.7
[M+K]+ 806.41006 265.0
[M+H-H2O]+ 750.44416 224.4
[M+HCOO]- 812.44510 246.5
[M+CH3COO]- 826.46075 295.9
[M+Na-2H]- 788.42157 280.1
[M]+ 767.44635 279.0
[M]- 767.44745 279.0
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

No patent data available for this compound.