CID 491654

Schembl13708079

Structural Information

Molecular Formula
C38H56N6O8
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)C
InChI
InChI=1S/C38H56N6O8/c1-23(2)22-52-38(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)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
YAPCTVNKWVWBJJ-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]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

724.41595 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.42323 245.6
[M+Na]+ 747.40517 249.9
[M-H]- 723.40867 250.0
[M+NH4]+ 742.44977 263.5
[M+K]+ 763.37911 242.8
[M+H-H2O]+ 707.41321 223.2
[M+HCOO]- 769.41415 240.6
[M+CH3COO]- 783.42980 292.5
[M+Na-2H]- 745.39062 279.6
[M]+ 724.41540 278.7
[M]- 724.41650 278.7
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