CID 491667

Schembl13708092

Structural Information

Molecular Formula
C42H55N5O9
SMILES
CC(C)(C)OC(=O)C(C1=CC=CC=C1)NC(=O)CNC(=O)C(=O)C(CC2CC2)NC(=O)C(CC3CC3)NC(=O)C(C4CCCCC4)NC(=O)C5=CC=CC=C5O
InChI
InChI=1S/C42H55N5O9/c1-42(2,3)56-41(55)35(28-14-8-5-9-15-28)46-33(49)24-43-40(54)36(50)30(22-25-18-19-25)44-38(52)31(23-26-20-21-26)45-39(53)34(27-12-6-4-7-13-27)47-37(51)29-16-10-11-17-32(29)48/h5,8-11,14-17,25-27,30-31,34-35,48H,4,6-7,12-13,18-24H2,1-3H3,(H,43,54)(H,44,52)(H,45,53)(H,46,49)(H,47,51)
InChIKey
LFFYYNVUKQQKRX-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-[(2-hydroxybenzoyl)amino]acetyl]amino]-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

773.39996 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.40724 244.7
[M+Na]+ 796.38918 250.8
[M-H]- 772.39268 249.3
[M+NH4]+ 791.43378 248.8
[M+K]+ 812.36312 242.4
[M+H-H2O]+ 756.39722 221.3
[M+HCOO]- 818.39816 250.2
[M+CH3COO]- 832.41381 293.4
[M+Na-2H]- 794.37463 277.0
[M]+ 773.39941 276.3
[M]- 773.40051 276.3
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