CID 491647

Schembl13708071

Structural Information

Molecular Formula
C38H56N6O9
SMILES
CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(C4=CC=CC=C4)C(=O)N(C)OC
InChI
InChI=1S/C38H56N6O9/c1-23(2)22-53-38(51)43-31(26-11-7-5-8-12-26)35(48)41-29(20-25-17-18-25)34(47)40-28(19-24-15-16-24)33(46)36(49)39-21-30(45)42-32(37(50)44(3)52-4)27-13-9-6-10-14-27/h6,9-10,13-14,23-26,28-29,31-32H,5,7-8,11-12,15-22H2,1-4H3,(H,39,49)(H,40,47)(H,41,48)(H,42,45)(H,43,51)
InChIKey
HRKPKKOCYCWARP-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]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

740.4109 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.41818 246.9
[M+Na]+ 763.40012 250.9
[M-H]- 739.40362 251.3
[M+NH4]+ 758.44472 250.5
[M+K]+ 779.37406 243.8
[M+H-H2O]+ 723.40816 224.5
[M+HCOO]- 785.40910 251.7
[M+CH3COO]- 799.42475 294.1
[M+Na-2H]- 761.38557 280.7
[M]+ 740.41035 278.9
[M]- 740.41145 278.9
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