CID 496389

Nsc688363

Structural Information

Molecular Formula
C38H48N8O6
SMILES
CC(C)CC(C(=O)NC)NC(=O)C(CC1=CC=CC=C1)NC(=O)N(CCN(CCC#N)C(=O)NC2=CC(=C(C=C2)OC)C(=O)NC)C3=CC=CC=C3
InChI
InChI=1S/C38H48N8O6/c1-26(2)23-31(35(48)41-4)43-36(49)32(24-27-13-8-6-9-14-27)44-38(51)46(29-15-10-7-11-16-29)22-21-45(20-12-19-39)37(50)42-28-17-18-33(52-5)30(25-28)34(47)40-3/h6-11,13-18,25-26,31-32H,12,20-24H2,1-5H3,(H,40,47)(H,41,48)(H,42,50)(H,43,49)(H,44,51)
InChIKey
OQUMRBRDOVMCKD-UHFFFAOYSA-N
Compound name
5-[[2-cyanoethyl-[2-[N-[[1-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]anilino]ethyl]carbamoyl]amino]-2-methoxy-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

712.3697 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.37698 282.8
[M+Na]+ 735.35892 276.6
[M-H]- 711.36242 287.9
[M+NH4]+ 730.40352 277.4
[M+K]+ 751.33286 278.7
[M+H-H2O]+ 695.36696 263.2
[M+HCOO]- 757.36790 297.2
[M+CH3COO]- 771.38355 302.3
[M+Na-2H]- 733.34437 318.0
[M]+ 712.36915 326.7
[M]- 712.37025 326.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.