CID 491653

Schembl13708078

Structural Information

Molecular Formula
C39H58N6O9
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)N(C)OC
InChI
InChI=1S/C39H58N6O9/c1-24(2)23-54-39(52)43-32(27-12-8-6-9-13-27)37(50)44(3)30(21-26-18-19-26)35(48)41-29(20-25-16-17-25)34(47)36(49)40-22-31(46)42-33(38(51)45(4)53-5)28-14-10-7-11-15-28/h7,10-11,14-15,24-27,29-30,32-33H,6,8-9,12-13,16-23H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)
InChIKey
PRVWRDCPECDCJD-UHFFFAOYSA-N
Compound name
2-methylpropyl N-[1-cyclohexyl-2-[[3-cyclopropyl-1-[[1-cyclopropyl-4-[[2-[[2-[methoxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

754.4265 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.43378 251.7
[M+Na]+ 777.41572 255.7
[M-H]- 753.41922 256.8
[M+NH4]+ 772.46032 272.2
[M+K]+ 793.38966 247.7
[M+H-H2O]+ 737.42376 229.1
[M+HCOO]- 799.42470 244.9
[M+CH3COO]- 813.44035 298.0
[M+Na-2H]- 775.40117 285.9
[M]+ 754.42595 285.5
[M]- 754.42705 285.5
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