CID 15955234

N-[3-(5-methyl-2-{1s-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-ylcarbamoyl)-propyl]-nicotinamide

Structural Information

Molecular Formula
C30H33N7O5
SMILES
CCN(C1=NC2=C(C(=C(C=C2)NC(=O)CCCNC(=O)C3=CN=CC=C3)C)C(=O)O1)C(=O)N(C)CCC4=CC=CC=N4
InChI
InChI=1S/C30H33N7O5/c1-4-37(30(41)36(3)18-14-22-10-5-6-16-32-22)29-35-24-13-12-23(20(2)26(24)28(40)42-29)34-25(38)11-8-17-33-27(39)21-9-7-15-31-19-21/h5-7,9-10,12-13,15-16,19H,4,8,11,14,17-18H2,1-3H3,(H,33,39)(H,34,38)
InChIKey
MTBWPBREJROTIP-UHFFFAOYSA-N
Compound name
N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.25433 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.26161 239.9
[M+Na]+ 594.24355 241.3
[M-H]- 570.24705 248.9
[M+NH4]+ 589.28815 237.9
[M+K]+ 610.21749 239.8
[M+H-H2O]+ 554.25159 225.1
[M+HCOO]- 616.25253 257.9
[M+CH3COO]- 630.26818 270.4
[M+Na-2H]- 592.22900 242.1
[M]+ 571.25378 245.4
[M]- 571.25488 245.4
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

No patent data available for this compound.