CID 491643

Schembl13708067

Structural Information

Molecular Formula
C48H65N5O10
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)C(C5=CC=CC=C5)OC6CCCCO6
InChI
InChI=1S/C48H65N5O10/c1-48(2,3)63-47(60)40(33-17-9-5-10-18-33)52-37(54)29-49-45(58)41(55)35(27-30-22-23-30)50-43(56)36(28-31-24-25-31)51-44(57)39(32-15-7-4-8-16-32)53-46(59)42(34-19-11-6-12-20-34)62-38-21-13-14-26-61-38/h5-6,9-12,17-20,30-32,35-36,38-40,42H,4,7-8,13-16,21-29H2,1-3H3,(H,49,58)(H,50,56)(H,51,57)(H,52,54)(H,53,59)
InChIKey
DJIGKRZOOYDXFW-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-[[2-(oxan-2-yloxy)-2-phenylacetyl]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

871.47314 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.48042 267.4
[M+Na]+ 894.46236 271.7
[M-H]- 870.46586 272.1
[M+NH4]+ 889.50696 271.0
[M+K]+ 910.43630 264.6
[M+H-H2O]+ 854.47040 243.8
[M+HCOO]- 916.47134 271.8
[M+CH3COO]- 930.48699 306.9
[M+Na-2H]- 892.44781 299.6
[M]+ 871.47259 298.7
[M]- 871.47369 298.7
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