CID 491641

Schembl13708064

Structural Information

Molecular Formula
C48H66N8O10
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)OC(C)(C)C
InChI
InChI=1S/C48H66N8O10/c1-5-65-47(64)56-24-22-55(23-25-56)37-21-20-34(28-49-37)42(59)54-39(32-12-8-6-9-13-32)44(61)52-36(27-31-18-19-31)43(60)51-35(26-30-16-17-30)41(58)45(62)50-29-38(57)53-40(33-14-10-7-11-15-33)46(63)66-48(2,3)4/h7,10-11,14-15,20-21,28,30-32,35-36,39-40H,5-6,8-9,12-13,16-19,22-27,29H2,1-4H3,(H,50,62)(H,51,60)(H,52,61)(H,53,57)(H,54,59)
InChIKey
FXAJMATZOVQHBE-UHFFFAOYSA-N
Compound name
ethyl 4-[5-[[1-cyclohexyl-2-[[3-cyclopropyl-1-[[1-cyclopropyl-4-[[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyridin-2-yl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

914.4902 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.49748 261.6
[M+Na]+ 937.47942 265.6
[M-H]- 913.48292 262.7
[M+NH4]+ 932.52402 263.7
[M+K]+ 953.45336 254.3
[M+H-H2O]+ 897.48746 235.9
[M+HCOO]- 959.48840 264.6
[M+CH3COO]- 973.50405 267.3
[M+Na-2H]- 935.46487 288.2
[M]+ 914.48965 289.8
[M]- 914.49075 289.8
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