CID 491651

Schembl13708076

Structural Information

Molecular Formula
C39H58N6O8
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)C
InChI
InChI=1S/C39H58N6O8/c1-24(2)23-53-39(52)43-33(28-14-10-7-11-15-28)38(51)45(5)30(21-26-18-19-26)35(48)41-29(20-25-16-17-25)34(47)36(49)40-22-31(46)42-32(37(50)44(3)4)27-12-8-6-9-13-27/h6,8-9,12-13,24-26,28-30,32-33H,7,10-11,14-23H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)
InChIKey
ZPKDOCXSELIIGV-UHFFFAOYSA-N
Compound name
2-methylpropyl N-[1-cyclohexyl-2-[[3-cyclopropyl-1-[[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-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

2
References

5
Patents

738.43164 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.43892 250.4
[M+Na]+ 761.42086 254.8
[M-H]- 737.42436 265.9
[M+NH4]+ 756.46546 269.9
[M+K]+ 777.39480 246.8
[M+H-H2O]+ 721.42890 227.2
[M+HCOO]- 783.42984 243.2
[M+CH3COO]- 797.44549 296.4
[M+Na-2H]- 759.40631 284.8
[M]+ 738.43109 285.4
[M]- 738.43219 285.4
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