CID 15955219

Schembl6638837

Structural Information

Molecular Formula
C29H38N6O6
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)CCNC(=O)OC(C)(C)C
InChI
InChI=1S/C29H38N6O6/c1-18-20(32-22(36)13-16-31-27(39)41-28(2,3)4)11-12-21-23(18)24(37)40-26(33-21)34-29(5,6)25(38)35(7)17-14-19-10-8-9-15-30-19/h8-12,15H,13-14,16-17H2,1-7H3,(H,31,39)(H,32,36)(H,33,34)
InChIKey
VLEFAHMAJDXBPV-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

566.2853 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29258 239.9
[M+Na]+ 589.27452 241.1
[M-H]- 565.27802 246.2
[M+NH4]+ 584.31912 239.9
[M+K]+ 605.24846 241.7
[M+H-H2O]+ 549.28256 228.4
[M+HCOO]- 611.28350 255.2
[M+CH3COO]- 625.29915 268.7
[M+Na-2H]- 587.25997 243.4
[M]+ 566.28475 246.6
[M]- 566.28585 246.6
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