CID 371856

Nsc646376

Structural Information

Molecular Formula
C31H30N6O10
SMILES
CCC1=C(C(=CC(=C1)CC2=C(C(=C(C=C2)C)NC(=O)C(=O)C3C(=O)NC(=O)NC3=O)CC)C)NC(=O)C(=O)C4C(=O)NC(=O)NC4=O
InChI
InChI=1S/C31H30N6O10/c1-5-15-10-14(9-13(4)20(15)32-28(44)22(38)18-24(40)34-30(46)35-25(18)41)11-16-8-7-12(3)21(17(16)6-2)33-29(45)23(39)19-26(42)36-31(47)37-27(19)43/h7-10,18-19H,5-6,11H2,1-4H3,(H,32,44)(H,33,45)(H2,34,35,40,41,46)(H2,36,37,42,43,47)
InChIKey
HLHNCDYRLVHJOH-UHFFFAOYSA-N
Compound name
N-[2-ethyl-3-[[3-ethyl-5-methyl-4-[[2-oxo-2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetyl]amino]phenyl]methyl]-6-methylphenyl]-2-oxo-2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.20233 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.20961 237.5
[M+Na]+ 669.19155 239.9
[M-H]- 645.19505 231.0
[M+NH4]+ 664.23615 237.0
[M+K]+ 685.16549 226.2
[M+H-H2O]+ 629.19959 218.0
[M+HCOO]- 691.20053 238.8
[M+CH3COO]- 705.21618 277.2
[M+Na-2H]- 667.17700 253.5
[M]+ 646.20178 253.5
[M]- 646.20288 253.5
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

No patent data available for this compound.